6-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one

C29H32ClN9O — CID 172608801

IUPAC6-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESC[C@H]1CCCN(Cc2cc3c(C4CC4)cn(-c4cc(-c5c(-c6nncn6C)cnn5C)cc(Cl)n4)c(=O)c3[nH]2)C1
InChIInChI=1S/C29H32ClN9O/c1-17-5-4-8-38(13-17)14-20-11-21-23(18-6-7-18)15-39(29(40)26(21)33-20)25-10-19(9-24(30)34-25)27-22(12-32-37(27)3)28-35-31-16-36(28)2/h9-12,15-18,33H,4-8,13-14H2,1-3H3/t17-/m0/s1
InChIKeyYSSROSLRKAHRCE-KRWDZBQOSA-N
MW558.09 g/mol
LogP4.67
Rot. Bonds6

About 6-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one

6-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 172608801) has the molecular formula C29H32ClN9O and a molecular weight of 558.09 g/mol. Its IUPAC name is 6-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name6-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID172608801
Molecular FormulaC29H32ClN9O
Molecular Weight558.09 g/mol
Exact Mass557.24
IUPAC Name6-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESC[C@H]1CCCN(Cc2cc3c(C4CC4)cn(-c4cc(-c5c(-c6nncn6C)cnn5C)cc(Cl)n4)c(=O)c3[nH]2)C1
InChIInChI=1S/C29H32ClN9O/c1-17-5-4-8-38(13-17)14-20-11-21-23(18-6-7-18)15-39(29(40)26(21)33-20)25-10-19(9-24(30)34-25)27-22(12-32-37(27)3)28-35-31-16-36(28)2/h9-12,15-18,33H,4-8,13-14H2,1-3H3/t17-/m0/s1
InChIKeyYSSROSLRKAHRCE-KRWDZBQOSA-N
XLogP4.67
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.09
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 6-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one (CID 172608801) is 6-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 6-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 6-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one is C[C@H]1CCCN(Cc2cc3c(C4CC4)cn(-c4cc(-c5c(-c6nncn6C)cnn5C)cc(Cl)n4)c(=O)c3[nH]2)C1.
What is the InChIKey of 6-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is YSSROSLRKAHRCE-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H32ClN9O/c1-17-5-4-8-38(13-17)14-20-11-21-23(18-6-7-18)15-39(29(40)26(21)33-20)25-10-19(9-24(30)34-25)27-22(12-32-37(27)3)28-35-31-16-36(28)2/h9-12,15-18,33H,4-8,13-14H2,1-3H3/t17-/m0/s1.
What are the key properties of 6-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
6-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 558.09 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 172608801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).