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

C30H27ClF3N5O5 — CID 164911360

IUPAC(3R)-7-(3-chloro-4-fluorophenyl)-5-[(1S)-1-cyclopropyl-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)c(Cl)c4)n2)OC[C@]3(C)C(N)=O)C2CC2)cc2cn(C(F)F)nc12
InChIInChI=1S/C30H27ClF3N5O5/c1-29(27(35)41)13-44-25-18(29)10-22(37-24(25)14-3-6-20(32)19(31)8-14)30(42,17-4-5-17)12-36-26(40)15-7-16-11-39(28(33)34)38-23(16)21(9-15)43-2/h3,6-11,17,28,42H,4-5,12-13H2,1-2H3,(H2,35,41)(H,36,40)/t29-,30+/m0/s1
InChIKeyJYUPCGGAPCXULB-XZWHSSHBSA-N
MW630.02 g/mol
LogP4.46
Rot. Bonds9

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

(3R)-7-(3-chloro-4-fluorophenyl)-5-[(1S)-1-cyclopropyl-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 164911360) has the molecular formula C30H27ClF3N5O5 and a molecular weight of 630.02 g/mol. Its IUPAC name is (3R)-7-(3-chloro-4-fluorophenyl)-5-[(1S)-1-cyclopropyl-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(3R)-7-(3-chloro-4-fluorophenyl)-5-[(1S)-1-cyclopropyl-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
PubChem CID164911360
Molecular FormulaC30H27ClF3N5O5
Molecular Weight630.02 g/mol
Exact Mass629.17
IUPAC Name(3R)-7-(3-chloro-4-fluorophenyl)-5-[(1S)-1-cyclopropyl-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)c(Cl)c4)n2)OC[C@]3(C)C(N)=O)C2CC2)cc2cn(C(F)F)nc12
InChIInChI=1S/C30H27ClF3N5O5/c1-29(27(35)41)13-44-25-18(29)10-22(37-24(25)14-3-6-20(32)19(31)8-14)30(42,17-4-5-17)12-36-26(40)15-7-16-11-39(28(33)34)38-23(16)21(9-15)43-2/h3,6-11,17,28,42H,4-5,12-13H2,1-2H3,(H2,35,41)(H,36,40)/t29-,30+/m0/s1
InChIKeyJYUPCGGAPCXULB-XZWHSSHBSA-N
XLogP4.46
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.02
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-(3-chloro-4-fluorophenyl)-5-[(1S)-1-cyclopropyl-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The IUPAC name of (3R)-7-(3-chloro-4-fluorophenyl)-5-[(1S)-1-cyclopropyl-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (CID 164911360) is (3R)-7-(3-chloro-4-fluorophenyl)-5-[(1S)-1-cyclopropyl-2-[[2-(difluoromethyl)-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-(3-chloro-4-fluorophenyl)-5-[(1S)-1-cyclopropyl-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for (3R)-7-(3-chloro-4-fluorophenyl)-5-[(1S)-1-cyclopropyl-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)c(Cl)c4)n2)OC[C@]3(C)C(N)=O)C2CC2)cc2cn(C(F)F)nc12.
What is the InChIKey of (3R)-7-(3-chloro-4-fluorophenyl)-5-[(1S)-1-cyclopropyl-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The InChIKey is JYUPCGGAPCXULB-XZWHSSHBSA-N. The full InChI is InChI=1S/C30H27ClF3N5O5/c1-29(27(35)41)13-44-25-18(29)10-22(37-24(25)14-3-6-20(32)19(31)8-14)30(42,17-4-5-17)12-36-26(40)15-7-16-11-39(28(33)34)38-23(16)21(9-15)43-2/h3,6-11,17,28,42H,4-5,12-13H2,1-2H3,(H2,35,41)(H,36,40)/t29-,30+/m0/s1.
What are the key properties of (3R)-7-(3-chloro-4-fluorophenyl)-5-[(1S)-1-cyclopropyl-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
(3R)-7-(3-chloro-4-fluorophenyl)-5-[(1S)-1-cyclopropyl-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 630.02 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-(3-chloro-4-fluorophenyl)-5-[(1S)-1-cyclopropyl-2-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 164911360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).