2-chloro-4-[6-(3-hydroxyazetidine-1-carbonyl)benzimidazol-1-yl]-N-[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]benzamide

C31H29ClN6O4 — CID 122473069

IUPAC2-chloro-4-[6-(3-hydroxyazetidine-1-carbonyl)benzimidazol-1-yl]-N-[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]benzamide
SMILESCc1ccc(O)c2c3c(nn12)CC[C@@](C)(NC(=O)c1ccc(-n2cnc4ccc(C(=O)N5CC(O)C5)cc42)cc1Cl)C3
InChIInChI=1S/C31H29ClN6O4/c1-17-3-8-27(40)28-22-13-31(2,10-9-24(22)35-38(17)28)34-29(41)21-6-5-19(12-23(21)32)37-16-33-25-7-4-18(11-26(25)37)30(42)36-14-20(39)15-36/h3-8,11-12,16,20,39-40H,9-10,13-15H2,1-2H3,(H,34,41)/t31-/m1/s1
InChIKeyJJMKUZOBIPDMHZ-WJOKGBTCSA-N
MW585.06 g/mol
LogP3.83
Rot. Bonds4

About 2-chloro-4-[6-(3-hydroxyazetidine-1-carbonyl)benzimidazol-1-yl]-N-[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]benzamide

2-chloro-4-[6-(3-hydroxyazetidine-1-carbonyl)benzimidazol-1-yl]-N-[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]benzamide (PubChem CID 122473069) has the molecular formula C31H29ClN6O4 and a molecular weight of 585.06 g/mol. Its IUPAC name is 2-chloro-4-[6-(3-hydroxyazetidine-1-carbonyl)benzimidazol-1-yl]-N-[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-4-[6-(3-hydroxyazetidine-1-carbonyl)benzimidazol-1-yl]-N-[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]benzamide
PubChem CID122473069
Molecular FormulaC31H29ClN6O4
Molecular Weight585.06 g/mol
Exact Mass584.19
IUPAC Name2-chloro-4-[6-(3-hydroxyazetidine-1-carbonyl)benzimidazol-1-yl]-N-[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]benzamide
SMILESCc1ccc(O)c2c3c(nn12)CC[C@@](C)(NC(=O)c1ccc(-n2cnc4ccc(C(=O)N5CC(O)C5)cc42)cc1Cl)C3
InChIInChI=1S/C31H29ClN6O4/c1-17-3-8-27(40)28-22-13-31(2,10-9-24(22)35-38(17)28)34-29(41)21-6-5-19(12-23(21)32)37-16-33-25-7-4-18(11-26(25)37)30(42)36-14-20(39)15-36/h3-8,11-12,16,20,39-40H,9-10,13-15H2,1-2H3,(H,34,41)/t31-/m1/s1
InChIKeyJJMKUZOBIPDMHZ-WJOKGBTCSA-N
XLogP3.83
TPSA124.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.06
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-chloro-4-[6-(3-hydroxyazetidine-1-carbonyl)benzimidazol-1-yl]-N-[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[6-(3-hydroxyazetidine-1-carbonyl)benzimidazol-1-yl]-N-[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]benzamide?
The IUPAC name of 2-chloro-4-[6-(3-hydroxyazetidine-1-carbonyl)benzimidazol-1-yl]-N-[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]benzamide (CID 122473069) is 2-chloro-4-[6-(3-hydroxyazetidine-1-carbonyl)benzimidazol-1-yl]-N-[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]benzamide.
What is the SMILES notation for 2-chloro-4-[6-(3-hydroxyazetidine-1-carbonyl)benzimidazol-1-yl]-N-[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]benzamide?
The canonical SMILES for 2-chloro-4-[6-(3-hydroxyazetidine-1-carbonyl)benzimidazol-1-yl]-N-[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]benzamide is Cc1ccc(O)c2c3c(nn12)CC[C@@](C)(NC(=O)c1ccc(-n2cnc4ccc(C(=O)N5CC(O)C5)cc42)cc1Cl)C3.
What is the InChIKey of 2-chloro-4-[6-(3-hydroxyazetidine-1-carbonyl)benzimidazol-1-yl]-N-[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]benzamide?
The InChIKey is JJMKUZOBIPDMHZ-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H29ClN6O4/c1-17-3-8-27(40)28-22-13-31(2,10-9-24(22)35-38(17)28)34-29(41)21-6-5-19(12-23(21)32)37-16-33-25-7-4-18(11-26(25)37)30(42)36-14-20(39)15-36/h3-8,11-12,16,20,39-40H,9-10,13-15H2,1-2H3,(H,34,41)/t31-/m1/s1.
What are the key properties of 2-chloro-4-[6-(3-hydroxyazetidine-1-carbonyl)benzimidazol-1-yl]-N-[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]benzamide?
2-chloro-4-[6-(3-hydroxyazetidine-1-carbonyl)benzimidazol-1-yl]-N-[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]benzamide has a molecular weight of 585.06 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[6-(3-hydroxyazetidine-1-carbonyl)benzimidazol-1-yl]-N-[(2R)-10-hydroxy-2,7-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]benzamide is sourced from PubChem (CID 122473069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).