1-[2-methyl-4-[[5-(5-methyl-1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one

C27H31N5O — CID 118681794

IUPAC1-[2-methyl-4-[[5-(5-methyl-1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
SMILESCc1[nH]ncc1-c1ccc2c(ccn2CC2CCN(C(=O)CCc3ccccc3)C(C)C2)n1
InChIInChI=1S/C27H31N5O/c1-19-16-22(12-15-32(19)27(33)11-8-21-6-4-3-5-7-21)18-31-14-13-25-26(31)10-9-24(29-25)23-17-28-30-20(23)2/h3-7,9-10,13-14,17,19,22H,8,11-12,15-16,18H2,1-2H3,(H,28,30)
InChIKeyOZQNATDNYQTJSN-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.99
Rot. Bonds6

About 1-[2-methyl-4-[[5-(5-methyl-1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one

1-[2-methyl-4-[[5-(5-methyl-1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one (PubChem CID 118681794) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is 1-[2-methyl-4-[[5-(5-methyl-1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[2-methyl-4-[[5-(5-methyl-1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
PubChem CID118681794
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC Name1-[2-methyl-4-[[5-(5-methyl-1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
SMILESCc1[nH]ncc1-c1ccc2c(ccn2CC2CCN(C(=O)CCc3ccccc3)C(C)C2)n1
InChIInChI=1S/C27H31N5O/c1-19-16-22(12-15-32(19)27(33)11-8-21-6-4-3-5-7-21)18-31-14-13-25-26(31)10-9-24(29-25)23-17-28-30-20(23)2/h3-7,9-10,13-14,17,19,22H,8,11-12,15-16,18H2,1-2H3,(H,28,30)
InChIKeyOZQNATDNYQTJSN-UHFFFAOYSA-N
XLogP4.99
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 118676722
4-phenyl-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]butan-1-one
CID 118676614
1-[(2S,4R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 118354805
1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 118354823
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-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]propan-1-one
CID 118676710
3-(2,3-difluorophenyl)-1-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 118682677
(2-fluorophenyl)-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 118676691
(2-fluorophenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 118681873
cyclohexyl-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone;cyclohexyl-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone;2,2-dimethyl-1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one;1-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 157083586
4-[3-[(2R)-2-methyl-4-[[5-[(3E)-penta-1,3-dien-3-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile
CID 145005726
1-[4-[[5-(2-methyl-1,3-thiazol-5-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 118354977

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[[5-(5-methyl-1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[2-methyl-4-[[5-(5-methyl-1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one (CID 118681794) is 1-[2-methyl-4-[[5-(5-methyl-1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[2-methyl-4-[[5-(5-methyl-1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[2-methyl-4-[[5-(5-methyl-1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one is Cc1[nH]ncc1-c1ccc2c(ccn2CC2CCN(C(=O)CCc3ccccc3)C(C)C2)n1.
What is the InChIKey of 1-[2-methyl-4-[[5-(5-methyl-1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is OZQNATDNYQTJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O/c1-19-16-22(12-15-32(19)27(33)11-8-21-6-4-3-5-7-21)18-31-14-13-25-26(31)10-9-24(29-25)23-17-28-30-20(23)2/h3-7,9-10,13-14,17,19,22H,8,11-12,15-16,18H2,1-2H3,(H,28,30).
What are the key properties of 1-[2-methyl-4-[[5-(5-methyl-1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one?
1-[2-methyl-4-[[5-(5-methyl-1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 441.58 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[[5-(5-methyl-1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 118681794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).