(2R,3R,3aS,7aS)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopropylmethyl)-5-[4-[hydroxy(methyl)carbamoyl]phenyl]-2-methyl-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine-2-carboxamide

C33H33Cl2FN4O4 — CID 146426381

About (2R,3R,3aS,7aS)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopropylmethyl)-5-[4-[hydroxy(methyl)carbamoyl]phenyl]-2-methyl-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine-2-carboxamide

(2R,3R,3aS,7aS)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopropylmethyl)-5-[4-[hydroxy(methyl)carbamoyl]phenyl]-2-methyl-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine-2-carboxamide (PubChem CID 146426381) has the molecular formula C33H33Cl2FN4O4 and a molecular weight of 639.56 g/mol. Its IUPAC name is (2R,3R,3aS,7aS)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopropylmethyl)-5-[4-[hydroxy(methyl)carbamoyl]phenyl]-2-methyl-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3R,3aS,7aS)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopropylmethyl)-5-[4-[hydroxy(methyl)carbamoyl]phenyl]-2-methyl-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine-2-carboxamide
• PubChem CID: 146426381
• Molecular Formula: C33H33Cl2FN4O4
• Molecular Weight: 639.56 g/mol
• Exact Mass: 638.19
• IUPAC Name: (2R,3R,3aS,7aS)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopropylmethyl)-5-[4-[hydroxy(methyl)carbamoyl]phenyl]-2-methyl-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine-2-carboxamide
• SMILES: CN(O)C(=O)c1ccc(N2CC[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@](C)(C(=O)Nc2cccc(Cl)c2)N3CC2CC2)cc1
• InChI: InChI=1S/C33H33Cl2FN4O4/c1-33(32(43)37-22-6-3-5-21(34)17-22)28(24-7-4-8-25(35)29(24)36)27-26(40(33)18-19-9-10-19)15-16-39(31(27)42)23-13-11-20(12-14-23)30(41)38(2)44/h3-8,11-14,17,19,26-28,44H,9-10,15-16,18H2,1-2H3,(H,37,43)/t26-,27+,28-,33+/m0/s1
• InChIKey: KDBGDGNGEGXUGO-UUZIFAJNSA-N
• XLogP: 6.22
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.56
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,7aS)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopropylmethyl)-5-[4-[hydroxy(methyl)carbamoyl]phenyl]-2-methyl-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine-2-carboxamide?

The IUPAC name of (2R,3R,3aS,7aS)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopropylmethyl)-5-[4-[hydroxy(methyl)carbamoyl]phenyl]-2-methyl-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine-2-carboxamide (CID 146426381) is (2R,3R,3aS,7aS)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopropylmethyl)-5-[4-[hydroxy(methyl)carbamoyl]phenyl]-2-methyl-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine-2-carboxamide.

What is the SMILES notation for (2R,3R,3aS,7aS)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopropylmethyl)-5-[4-[hydroxy(methyl)carbamoyl]phenyl]-2-methyl-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine-2-carboxamide?

The canonical SMILES for (2R,3R,3aS,7aS)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopropylmethyl)-5-[4-[hydroxy(methyl)carbamoyl]phenyl]-2-methyl-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine-2-carboxamide is CN(O)C(=O)c1ccc(N2CC[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@](C)(C(=O)Nc2cccc(Cl)c2)N3CC2CC2)cc1.

What is the InChIKey of (2R,3R,3aS,7aS)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopropylmethyl)-5-[4-[hydroxy(methyl)carbamoyl]phenyl]-2-methyl-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine-2-carboxamide?

The InChIKey is KDBGDGNGEGXUGO-UUZIFAJNSA-N. The full InChI is InChI=1S/C33H33Cl2FN4O4/c1-33(32(43)37-22-6-3-5-21(34)17-22)28(24-7-4-8-25(35)29(24)36)27-26(40(33)18-19-9-10-19)15-16-39(31(27)42)23-13-11-20(12-14-23)30(41)38(2)44/h3-8,11-14,17,19,26-28,44H,9-10,15-16,18H2,1-2H3,(H,37,43)/t26-,27+,28-,33+/m0/s1.

What are the key properties of (2R,3R,3aS,7aS)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopropylmethyl)-5-[4-[hydroxy(methyl)carbamoyl]phenyl]-2-methyl-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine-2-carboxamide?

(2R,3R,3aS,7aS)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopropylmethyl)-5-[4-[hydroxy(methyl)carbamoyl]phenyl]-2-methyl-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine-2-carboxamide has a molecular weight of 639.56 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,3aS,7aS)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopropylmethyl)-5-[4-[hydroxy(methyl)carbamoyl]phenyl]-2-methyl-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 146426381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).