1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone;1-[4-[[5-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one;1-[4-[[5-(1-methyltriazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one;3-phenyl-1-[4-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one

C100H110N22O4 — CID 157202897

IUPAC1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone;1-[4-[[5-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one;1-[4-[[5-(1-methyltriazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one;3-phenyl-1-[4-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one
SMILESCC1(C)CC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1C(=O)Cc1ccccc1.Cn1cc(-c2ccc3c(ccn3CC3CCN(C(=O)CCc4ccccc4)CC3)n2)cn1.Cn1cc(-c2ccc3c(ccn3CC3CCN(C(=O)CCc4ccccc4)CC3)n2)nn1.O=C(CCc1ccccc1)N1CCC(Cn2ccc3nc(-c4cn[nH]n4)ccc32)CC1
InChIInChI=1S/C26H29N5O.C25H28N6O.C25H27N5O.C24H26N6O/c1-29-19-22(17-27-29)23-8-9-25-24(28-23)13-16-31(25)18-21-11-14-30(15-12-21)26(32)10-7-20-5-3-2-4-6-20;1-29-18-23(27-28-29)21-8-9-24-22(26-21)13-16-31(24)17-20-11-14-30(15-12-20)25(32)10-7-19-5-3-2-4-6-19;1-25(2)13-19(17-30(25)24(31)12-18-6-4-3-5-7-18)16-29-11-10-22-23(29)9-8-21(28-22)20-14-26-27-15-20;31-24(9-6-18-4-2-1-3-5-18)29-13-10-19(11-14-29)17-30-15-12-21-23(30)8-7-20(26-21)22-16-25-28-27-22/h2-6,8-9,13,16-17,19,21H,7,10-12,14-15,18H2,1H3;2-6,8-9,13,16,18,20H,7,10-12,14-15,17H2,1H3;3-11,14-15,19H,12-13,16-17H2,1-2H3,(H,26,27);1-5,7-8,12,15-16,19H,6,9-11,13-14,17H2,(H,25,27,28)
InChIKeyAQZVXAJFZBRYOB-UHFFFAOYSA-N
MW1684.13 g/mol
LogP16.00
Rot. Bonds23

About 1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone;1-[4-[[5-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one;1-[4-[[5-(1-methyltriazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one;3-phenyl-1-[4-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one

1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone;1-[4-[[5-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one;1-[4-[[5-(1-methyltriazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one;3-phenyl-1-[4-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one (PubChem CID 157202897) has the molecular formula C100H110N22O4 and a molecular weight of 1684.13 g/mol. Its IUPAC name is 1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone;1-[4-[[5-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one;1-[4-[[5-(1-methyltriazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one;3-phenyl-1-[4-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone;1-[4-[[5-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one;1-[4-[[5-(1-methyltriazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one;3-phenyl-1-[4-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one
PubChem CID157202897
Molecular FormulaC100H110N22O4
Molecular Weight1684.13 g/mol
Exact Mass1682.91
IUPAC Name1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone;1-[4-[[5-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one;1-[4-[[5-(1-methyltriazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one;3-phenyl-1-[4-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one
SMILESCC1(C)CC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1C(=O)Cc1ccccc1.Cn1cc(-c2ccc3c(ccn3CC3CCN(C(=O)CCc4ccccc4)CC3)n2)cn1.Cn1cc(-c2ccc3c(ccn3CC3CCN(C(=O)CCc4ccccc4)CC3)n2)nn1.O=C(CCc1ccccc1)N1CCC(Cn2ccc3nc(-c4cn[nH]n4)ccc32)CC1
InChIInChI=1S/C26H29N5O.C25H28N6O.C25H27N5O.C24H26N6O/c1-29-19-22(17-27-29)23-8-9-25-24(28-23)13-16-31(25)18-21-11-14-30(15-12-21)26(32)10-7-20-5-3-2-4-6-20;1-29-18-23(27-28-29)21-8-9-24-22(26-21)13-16-31(24)17-20-11-14-30(15-12-20)25(32)10-7-19-5-3-2-4-6-19;1-25(2)13-19(17-30(25)24(31)12-18-6-4-3-5-7-18)16-29-11-10-22-23(29)9-8-21(28-22)20-14-26-27-15-20;31-24(9-6-18-4-2-1-3-5-18)29-13-10-19(11-14-29)17-30-15-12-21-23(30)8-7-20(26-21)22-16-25-28-27-22/h2-6,8-9,13,16-17,19,21H,7,10-12,14-15,18H2,1H3;2-6,8-9,13,16,18,20H,7,10-12,14-15,17H2,1H3;3-11,14-15,19H,12-13,16-17H2,1-2H3,(H,26,27);1-5,7-8,12,15-16,19H,6,9-11,13-14,17H2,(H,25,27,28)
InChIKeyAQZVXAJFZBRYOB-UHFFFAOYSA-N
XLogP16.00
TPSA271.30 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001684.13
LogP ≤ 516.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Analyze 1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone;1-[4-[[5-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one;1-[4-[[5-(1-methyltriazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one;3-phenyl-1-[4-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

3-(3-fluorophenyl)-1-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 118676605
1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 118676606
3-(4-fluorophenyl)-1-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 118676637
1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 118676639
3-(2,3-difluorophenyl)-1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 118676671
3-(2-fluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one
CID 118676684
3-(2,4-difluorophenyl)-1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 118676695
3-(2-fluorophenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 118676697
3-(3-fluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one
CID 118676710
1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 118676720
3-(4-fluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one
CID 118676727
3-(3-fluorophenyl)-1-[(2R,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 118676730

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone;1-[4-[[5-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one;1-[4-[[5-(1-methyltriazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one;3-phenyl-1-[4-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone;1-[4-[[5-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one;1-[4-[[5-(1-methyltriazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one;3-phenyl-1-[4-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one (CID 157202897) is 1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone;1-[4-[[5-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one;1-[4-[[5-(1-methyltriazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one;3-phenyl-1-[4-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone;1-[4-[[5-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one;1-[4-[[5-(1-methyltriazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one;3-phenyl-1-[4-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone;1-[4-[[5-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one;1-[4-[[5-(1-methyltriazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one;3-phenyl-1-[4-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one is CC1(C)CC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1C(=O)Cc1ccccc1.Cn1cc(-c2ccc3c(ccn3CC3CCN(C(=O)CCc4ccccc4)CC3)n2)cn1.Cn1cc(-c2ccc3c(ccn3CC3CCN(C(=O)CCc4ccccc4)CC3)n2)nn1.O=C(CCc1ccccc1)N1CCC(Cn2ccc3nc(-c4cn[nH]n4)ccc32)CC1.
What is the InChIKey of 1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone;1-[4-[[5-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one;1-[4-[[5-(1-methyltriazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one;3-phenyl-1-[4-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one?
The InChIKey is AQZVXAJFZBRYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O.C25H28N6O.C25H27N5O.C24H26N6O/c1-29-19-22(17-27-29)23-8-9-25-24(28-23)13-16-31(25)18-21-11-14-30(15-12-21)26(32)10-7-20-5-3-2-4-6-20;1-29-18-23(27-28-29)21-8-9-24-22(26-21)13-16-31(24)17-20-11-14-30(15-12-20)25(32)10-7-19-5-3-2-4-6-19;1-25(2)13-19(17-30(25)24(31)12-18-6-4-3-5-7-18)16-29-11-10-22-23(29)9-8-21(28-22)20-14-26-27-15-20;31-24(9-6-18-4-2-1-3-5-18)29-13-10-19(11-14-29)17-30-15-12-21-23(30)8-7-20(26-21)22-16-25-28-27-22/h2-6,8-9,13,16-17,19,21H,7,10-12,14-15,18H2,1H3;2-6,8-9,13,16,18,20H,7,10-12,14-15,17H2,1H3;3-11,14-15,19H,12-13,16-17H2,1-2H3,(H,26,27);1-5,7-8,12,15-16,19H,6,9-11,13-14,17H2,(H,25,27,28).
What are the key properties of 1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone;1-[4-[[5-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one;1-[4-[[5-(1-methyltriazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one;3-phenyl-1-[4-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one?
1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone;1-[4-[[5-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one;1-[4-[[5-(1-methyltriazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one;3-phenyl-1-[4-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one has a molecular weight of 1684.13 g/mol, XLogP of 16.00, 23 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-2-phenylethanone;1-[4-[[5-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one;1-[4-[[5-(1-methyltriazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one;3-phenyl-1-[4-[[5-(2H-triazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 157202897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).