(3R)-7-(5-chloro-2,4-difluorophenyl)-5-[1-(5-chlorothiophen-2-yl)-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

C33H27Cl2F2N5O5S — CID 170408567

About (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[1-(5-chlorothiophen-2-yl)-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

(3R)-7-(5-chloro-2,4-difluorophenyl)-5-[1-(5-chlorothiophen-2-yl)-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 170408567) has the molecular formula C33H27Cl2F2N5O5S and a molecular weight of 714.58 g/mol. Its IUPAC name is (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[1-(5-chlorothiophen-2-yl)-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[1-(5-chlorothiophen-2-yl)-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• PubChem CID: 170408567
• Molecular Formula: C33H27Cl2F2N5O5S
• Molecular Weight: 714.58 g/mol
• Exact Mass: 713.11
• IUPAC Name: (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[1-(5-chlorothiophen-2-yl)-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• SMILES: COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4cc(Cl)c(F)cc4F)n2)OC[C@]3(C)C(N)=O)c2ccc(Cl)s2)cc2cn(C3CC3)nc12
• InChI: InChI=1S/C33H27Cl2F2N5O5S/c1-32(31(38)44)14-47-29-19(32)10-24(40-28(29)18-9-20(34)22(37)11-21(18)36)33(45,25-5-6-26(35)48-25)13-39-30(43)15-7-16-12-42(17-3-4-17)41-27(16)23(8-15)46-2/h5-12,17,45H,3-4,13-14H2,1-2H3,(H2,38,44)(H,39,43)/t32-,33?/m0/s1
• InChIKey: KKOIWPZYZRQXSL-JEFWXSHNSA-N
• XLogP: 5.89
• TPSA: 141.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.58
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[1-(5-chlorothiophen-2-yl)-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The IUPAC name of (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[1-(5-chlorothiophen-2-yl)-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (CID 170408567) is (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[1-(5-chlorothiophen-2-yl)-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

What is the SMILES notation for (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[1-(5-chlorothiophen-2-yl)-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[1-(5-chlorothiophen-2-yl)-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4cc(Cl)c(F)cc4F)n2)OC[C@]3(C)C(N)=O)c2ccc(Cl)s2)cc2cn(C3CC3)nc12.

What is the InChIKey of (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[1-(5-chlorothiophen-2-yl)-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The InChIKey is KKOIWPZYZRQXSL-JEFWXSHNSA-N. The full InChI is InChI=1S/C33H27Cl2F2N5O5S/c1-32(31(38)44)14-47-29-19(32)10-24(40-28(29)18-9-20(34)22(37)11-21(18)36)33(45,25-5-6-26(35)48-25)13-39-30(43)15-7-16-12-42(17-3-4-17)41-27(16)23(8-15)46-2/h5-12,17,45H,3-4,13-14H2,1-2H3,(H2,38,44)(H,39,43)/t32-,33?/m0/s1.

What are the key properties of (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[1-(5-chlorothiophen-2-yl)-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

(3R)-7-(5-chloro-2,4-difluorophenyl)-5-[1-(5-chlorothiophen-2-yl)-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 714.58 g/mol, XLogP of 5.89, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[1-(5-chlorothiophen-2-yl)-2-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 170408567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).