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

C30H25ClF5N5O5 — CID 164911067

IUPAC(3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2S)-3-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4cc(Cl)c(F)cc4F)n2)OC[C@]3(C)C(N)=O)C(F)(F)F)cc2cn(C3CC3)nc12
InChIInChI=1S/C30H25ClF5N5O5/c1-28(27(37)43)12-46-25-17(28)8-22(39-24(25)16-7-18(31)20(33)9-19(16)32)29(44,30(34,35)36)11-38-26(42)13-5-14-10-41(15-3-4-15)40-23(14)21(6-13)45-2/h5-10,15,44H,3-4,11-12H2,1-2H3,(H2,37,43)(H,38,42)/t28-,29-/m0/s1
InChIKeyUMJDTQRXIBYANU-VMPREFPWSA-N
MW666.00 g/mol
LogP4.69
Rot. Bonds8

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

(3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2S)-3-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 164911067) has the molecular formula C30H25ClF5N5O5 and a molecular weight of 666.00 g/mol. Its IUPAC name is (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2S)-3-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2S)-3-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
PubChem CID164911067
Molecular FormulaC30H25ClF5N5O5
Molecular Weight666.00 g/mol
Exact Mass665.15
IUPAC Name(3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2S)-3-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4cc(Cl)c(F)cc4F)n2)OC[C@]3(C)C(N)=O)C(F)(F)F)cc2cn(C3CC3)nc12
InChIInChI=1S/C30H25ClF5N5O5/c1-28(27(37)43)12-46-25-17(28)8-22(39-24(25)16-7-18(31)20(33)9-19(16)32)29(44,30(34,35)36)11-38-26(42)13-5-14-10-41(15-3-4-15)40-23(14)21(6-13)45-2/h5-10,15,44H,3-4,11-12H2,1-2H3,(H2,37,43)(H,38,42)/t28-,29-/m0/s1
InChIKeyUMJDTQRXIBYANU-VMPREFPWSA-N
XLogP4.69
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.00
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2S)-3-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2S)-3-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The IUPAC name of (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2S)-3-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (CID 164911067) is (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2S)-3-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2S)-3-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2S)-3-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4cc(Cl)c(F)cc4F)n2)OC[C@]3(C)C(N)=O)C(F)(F)F)cc2cn(C3CC3)nc12.
What is the InChIKey of (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2S)-3-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The InChIKey is UMJDTQRXIBYANU-VMPREFPWSA-N. The full InChI is InChI=1S/C30H25ClF5N5O5/c1-28(27(37)43)12-46-25-17(28)8-22(39-24(25)16-7-18(31)20(33)9-19(16)32)29(44,30(34,35)36)11-38-26(42)13-5-14-10-41(15-3-4-15)40-23(14)21(6-13)45-2/h5-10,15,44H,3-4,11-12H2,1-2H3,(H2,37,43)(H,38,42)/t28-,29-/m0/s1.
What are the key properties of (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2S)-3-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
(3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2S)-3-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 666.00 g/mol, XLogP of 4.69, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-(5-chloro-2,4-difluorophenyl)-5-[(2S)-3-[(2-cyclopropyl-7-methoxyindazole-5-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 164911067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).