3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]azepan-1-yl]propan-1-one;2-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;phenyl-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;3-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one

C102H106N20O5 — CID 158971444

IUPAC3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]azepan-1-yl]propan-1-one;2-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;phenyl-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;3-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
SMILESCOc1ccccc1CCC(=O)N1CCCC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CC1.O=C(CCc1ccccc1)N1C2CCC1C(Cn1ccc3nc(-c4cn[nH]c4)ccc31)C2.O=C(Cc1ccccc1)N1C2CCC1C(Cn1ccc3nc(-c4cn[nH]c4)ccc31)C2.O=C(c1ccccc1)N1C2CCC1C(Cn1ccc3nc(-c4cn[nH]c4)ccc31)C2
InChIInChI=1S/C27H31N5O2.C26H27N5O.C25H25N5O.C24H23N5O/c1-34-26-7-3-2-6-21(26)8-11-27(33)31-14-4-5-20(12-15-31)19-32-16-13-24-25(32)10-9-23(30-24)22-17-28-29-18-22;32-26(11-6-18-4-2-1-3-5-18)31-21-7-9-24(31)19(14-21)17-30-13-12-23-25(30)10-8-22(29-23)20-15-27-28-16-20;31-25(12-17-4-2-1-3-5-17)30-20-6-8-23(30)18(13-20)16-29-11-10-22-24(29)9-7-21(28-22)19-14-26-27-15-19;30-24(16-4-2-1-3-5-16)29-19-6-8-22(29)17(12-19)15-28-11-10-21-23(28)9-7-20(27-21)18-13-25-26-14-18/h2-3,6-7,9-10,13,16-18,20H,4-5,8,11-12,14-15,19H2,1H3,(H,28,29);1-5,8,10,12-13,15-16,19,21,24H,6-7,9,11,14,17H2,(H,27,28);1-5,7,9-11,14-15,18,20,23H,6,8,12-13,16H2,(H,26,27);1-5,7,9-11,13-14,17,19,22H,6,8,12,15H2,(H,25,26)
InChIKeyJNWHYOMQXYHHCR-UHFFFAOYSA-N
MW1692.10 g/mol
LogP17.30
Rot. Bonds22

About 3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]azepan-1-yl]propan-1-one;2-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;phenyl-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;3-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one

3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]azepan-1-yl]propan-1-one;2-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;phenyl-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;3-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one (PubChem CID 158971444) has the molecular formula C102H106N20O5 and a molecular weight of 1692.10 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]azepan-1-yl]propan-1-one;2-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;phenyl-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;3-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]azepan-1-yl]propan-1-one;2-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;phenyl-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;3-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
PubChem CID158971444
Molecular FormulaC102H106N20O5
Molecular Weight1692.10 g/mol
Exact Mass1690.87
IUPAC Name3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]azepan-1-yl]propan-1-one;2-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;phenyl-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;3-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one
SMILESCOc1ccccc1CCC(=O)N1CCCC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CC1.O=C(CCc1ccccc1)N1C2CCC1C(Cn1ccc3nc(-c4cn[nH]c4)ccc31)C2.O=C(Cc1ccccc1)N1C2CCC1C(Cn1ccc3nc(-c4cn[nH]c4)ccc31)C2.O=C(c1ccccc1)N1C2CCC1C(Cn1ccc3nc(-c4cn[nH]c4)ccc31)C2
InChIInChI=1S/C27H31N5O2.C26H27N5O.C25H25N5O.C24H23N5O/c1-34-26-7-3-2-6-21(26)8-11-27(33)31-14-4-5-20(12-15-31)19-32-16-13-24-25(32)10-9-23(30-24)22-17-28-29-18-22;32-26(11-6-18-4-2-1-3-5-18)31-21-7-9-24(31)19(14-21)17-30-13-12-23-25(30)10-8-22(29-23)20-15-27-28-16-20;31-25(12-17-4-2-1-3-5-17)30-20-6-8-23(30)18(13-20)16-29-11-10-22-24(29)9-7-21(28-22)19-14-26-27-15-19;30-24(16-4-2-1-3-5-16)29-19-6-8-22(29)17(12-19)15-28-11-10-21-23(28)9-7-20(27-21)18-13-25-26-14-18/h2-3,6-7,9-10,13,16-18,20H,4-5,8,11-12,14-15,19H2,1H3,(H,28,29);1-5,8,10,12-13,15-16,19,21,24H,6-7,9,11,14,17H2,(H,27,28);1-5,7,9-11,14-15,18,20,23H,6,8,12-13,16H2,(H,26,27);1-5,7,9-11,13-14,17,19,22H,6,8,12,15H2,(H,25,26)
InChIKeyJNWHYOMQXYHHCR-UHFFFAOYSA-N
XLogP17.30
TPSA276.47 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001692.10
LogP ≤ 517.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]azepan-1-yl]propan-1-one;2-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;phenyl-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;3-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]azepan-1-yl]propan-1-one;2-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;phenyl-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;3-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
The IUPAC name of 3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]azepan-1-yl]propan-1-one;2-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;phenyl-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;3-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one (CID 158971444) is 3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]azepan-1-yl]propan-1-one;2-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;phenyl-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;3-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one.
What is the SMILES notation for 3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]azepan-1-yl]propan-1-one;2-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;phenyl-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;3-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
The canonical SMILES for 3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]azepan-1-yl]propan-1-one;2-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;phenyl-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;3-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one is COc1ccccc1CCC(=O)N1CCCC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CC1.O=C(CCc1ccccc1)N1C2CCC1C(Cn1ccc3nc(-c4cn[nH]c4)ccc31)C2.O=C(Cc1ccccc1)N1C2CCC1C(Cn1ccc3nc(-c4cn[nH]c4)ccc31)C2.O=C(c1ccccc1)N1C2CCC1C(Cn1ccc3nc(-c4cn[nH]c4)ccc31)C2.
What is the InChIKey of 3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]azepan-1-yl]propan-1-one;2-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;phenyl-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;3-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
The InChIKey is JNWHYOMQXYHHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2.C26H27N5O.C25H25N5O.C24H23N5O/c1-34-26-7-3-2-6-21(26)8-11-27(33)31-14-4-5-20(12-15-31)19-32-16-13-24-25(32)10-9-23(30-24)22-17-28-29-18-22;32-26(11-6-18-4-2-1-3-5-18)31-21-7-9-24(31)19(14-21)17-30-13-12-23-25(30)10-8-22(29-23)20-15-27-28-16-20;31-25(12-17-4-2-1-3-5-17)30-20-6-8-23(30)18(13-20)16-29-11-10-22-24(29)9-7-21(28-22)19-14-26-27-15-19;30-24(16-4-2-1-3-5-16)29-19-6-8-22(29)17(12-19)15-28-11-10-21-23(28)9-7-20(27-21)18-13-25-26-14-18/h2-3,6-7,9-10,13,16-18,20H,4-5,8,11-12,14-15,19H2,1H3,(H,28,29);1-5,8,10,12-13,15-16,19,21,24H,6-7,9,11,14,17H2,(H,27,28);1-5,7,9-11,14-15,18,20,23H,6,8,12-13,16H2,(H,26,27);1-5,7,9-11,13-14,17,19,22H,6,8,12,15H2,(H,25,26).
What are the key properties of 3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]azepan-1-yl]propan-1-one;2-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;phenyl-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;3-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one?
3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]azepan-1-yl]propan-1-one;2-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;phenyl-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;3-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one has a molecular weight of 1692.10 g/mol, XLogP of 17.30, 22 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]azepan-1-yl]propan-1-one;2-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone;phenyl-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;3-phenyl-1-[2-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]propan-1-one is sourced from PubChem (CID 158971444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).