4-[4-(3-amino-1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyridin-2-one

C32H31N7O — CID 172570928

IUPAC4-[4-(3-amino-1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyridin-2-one
SMILESNc1n[nH]c2ccc(-c3ccnc4[nH]c(-c5ccn(Cc6cccc(CN7CCCCC7)c6)c(=O)c5)cc34)cc12
InChIInChI=1S/C32H31N7O/c33-31-27-16-23(7-8-28(27)36-37-31)25-9-11-34-32-26(25)18-29(35-32)24-10-14-39(30(40)17-24)20-22-6-4-5-21(15-22)19-38-12-2-1-3-13-38/h4-11,14-18H,1-3,12-13,19-20H2,(H,34,35)(H3,33,36,37)
InChIKeyHQOGQQNOQSIGII-UHFFFAOYSA-N
MW529.65 g/mol
LogP5.55
Rot. Bonds6

About 4-[4-(3-amino-1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyridin-2-one

4-[4-(3-amino-1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyridin-2-one (PubChem CID 172570928) has the molecular formula C32H31N7O and a molecular weight of 529.65 g/mol. Its IUPAC name is 4-[4-(3-amino-1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyridin-2-one.

Molecular Properties

Compound Name4-[4-(3-amino-1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyridin-2-one
PubChem CID172570928
Molecular FormulaC32H31N7O
Molecular Weight529.65 g/mol
Exact Mass529.26
IUPAC Name4-[4-(3-amino-1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyridin-2-one
SMILESNc1n[nH]c2ccc(-c3ccnc4[nH]c(-c5ccn(Cc6cccc(CN7CCCCC7)c6)c(=O)c5)cc34)cc12
InChIInChI=1S/C32H31N7O/c33-31-27-16-23(7-8-28(27)36-37-31)25-9-11-34-32-26(25)18-29(35-32)24-10-14-39(30(40)17-24)20-22-6-4-5-21(15-22)19-38-12-2-1-3-13-38/h4-11,14-18H,1-3,12-13,19-20H2,(H,34,35)(H3,33,36,37)
InChIKeyHQOGQQNOQSIGII-UHFFFAOYSA-N
XLogP5.55
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.65
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[4-(3-amino-1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyridin-2-one with MolForge

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Related Compounds

5-[2-[3-(2-phenylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-indazol-3-amine
CID 172570945
5-[2-(4-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-indazol-3-amine
CID 172570832
5-[2-(6-phenylmethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-indazol-3-amine
CID 172571031
3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
CID 137283124
1-[4-[1-ethyl-4-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea
CID 46888684
4-(3-amino-1H-indazol-5-yl)-N-[3-(dimethylamino)propyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 170351912
7-pyridin-2-yl-2-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine
CID 137218647
3-(4-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5-pyridin-2-yl-1H-indazole
CID 137087181
5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine
CID 137111535
3-(4-piperidin-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
CID 138603218
3-(4-piperidin-1-yl-1H-indol-2-yl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
CID 137115804
3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
CID 158944947

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-amino-1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyridin-2-one?
The IUPAC name of 4-[4-(3-amino-1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyridin-2-one (CID 172570928) is 4-[4-(3-amino-1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyridin-2-one.
What is the SMILES notation for 4-[4-(3-amino-1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyridin-2-one?
The canonical SMILES for 4-[4-(3-amino-1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyridin-2-one is Nc1n[nH]c2ccc(-c3ccnc4[nH]c(-c5ccn(Cc6cccc(CN7CCCCC7)c6)c(=O)c5)cc34)cc12.
What is the InChIKey of 4-[4-(3-amino-1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyridin-2-one?
The InChIKey is HQOGQQNOQSIGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O/c33-31-27-16-23(7-8-28(27)36-37-31)25-9-11-34-32-26(25)18-29(35-32)24-10-14-39(30(40)17-24)20-22-6-4-5-21(15-22)19-38-12-2-1-3-13-38/h4-11,14-18H,1-3,12-13,19-20H2,(H,34,35)(H3,33,36,37).
What are the key properties of 4-[4-(3-amino-1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyridin-2-one?
4-[4-(3-amino-1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyridin-2-one has a molecular weight of 529.65 g/mol, XLogP of 5.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-amino-1H-indazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 172570928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).