(3R)-7-(5-chloro-6-cyano-3-pyridinyl)-5-[(2S)-3-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

C28H21ClF5N7O5 — CID 164911469

IUPAC(3R)-7-(5-chloro-6-cyano-3-pyridinyl)-5-[(2S)-3-[[2-(difluoromethyl)-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(-c4cnc(C#N)c(Cl)c4)n2)OC[C@]3(C)C(N)=O)C(F)(F)F)cc2cn(C(F)F)nc12
InChIInChI=1S/C28H21ClF5N7O5/c1-26(24(36)43)11-46-22-15(26)6-19(39-21(22)13-4-16(29)17(7-35)37-8-13)27(44,28(32,33)34)10-38-23(42)12-3-14-9-41(25(30)31)40-20(14)18(5-12)45-2/h3-6,8-9,25,44H,10-11H2,1-2H3,(H2,36,43)(H,38,42)/t26-,27-/m0/s1
InChIKeyBOEWWVQPARFRFK-SVBPBHIXSA-N
MW665.96 g/mol
LogP3.74
Rot. Bonds8

About (3R)-7-(5-chloro-6-cyano-3-pyridinyl)-5-[(2S)-3-[[2-(difluoromethyl)-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-6-cyano-3-pyridinyl)-5-[(2S)-3-[[2-(difluoromethyl)-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 164911469) has the molecular formula C28H21ClF5N7O5 and a molecular weight of 665.96 g/mol. Its IUPAC name is (3R)-7-(5-chloro-6-cyano-3-pyridinyl)-5-[(2S)-3-[[2-(difluoromethyl)-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-6-cyano-3-pyridinyl)-5-[(2S)-3-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
PubChem CID164911469
Molecular FormulaC28H21ClF5N7O5
Molecular Weight665.96 g/mol
Exact Mass665.12
IUPAC Name(3R)-7-(5-chloro-6-cyano-3-pyridinyl)-5-[(2S)-3-[[2-(difluoromethyl)-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(-c4cnc(C#N)c(Cl)c4)n2)OC[C@]3(C)C(N)=O)C(F)(F)F)cc2cn(C(F)F)nc12
InChIInChI=1S/C28H21ClF5N7O5/c1-26(24(36)43)11-46-22-15(26)6-19(39-21(22)13-4-16(29)17(7-35)37-8-13)27(44,28(32,33)34)10-38-23(42)12-3-14-9-41(25(30)31)40-20(14)18(5-12)45-2/h3-6,8-9,25,44H,10-11H2,1-2H3,(H2,36,43)(H,38,42)/t26-,27-/m0/s1
InChIKeyBOEWWVQPARFRFK-SVBPBHIXSA-N
XLogP3.74
TPSA178.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.96
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3R)-7-(5-chloro-6-cyano-3-pyridinyl)-5-[(2S)-3-[[2-(difluoromethyl)-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-6-cyano-3-pyridinyl)-5-[(2S)-3-[[2-(difluoromethyl)-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-6-cyano-3-pyridinyl)-5-[(2S)-3-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (CID 164911469) is (3R)-7-(5-chloro-6-cyano-3-pyridinyl)-5-[(2S)-3-[[2-(difluoromethyl)-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-6-cyano-3-pyridinyl)-5-[(2S)-3-[[2-(difluoromethyl)-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-6-cyano-3-pyridinyl)-5-[(2S)-3-[[2-(difluoromethyl)-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(-c4cnc(C#N)c(Cl)c4)n2)OC[C@]3(C)C(N)=O)C(F)(F)F)cc2cn(C(F)F)nc12.
What is the InChIKey of (3R)-7-(5-chloro-6-cyano-3-pyridinyl)-5-[(2S)-3-[[2-(difluoromethyl)-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 BOEWWVQPARFRFK-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H21ClF5N7O5/c1-26(24(36)43)11-46-22-15(26)6-19(39-21(22)13-4-16(29)17(7-35)37-8-13)27(44,28(32,33)34)10-38-23(42)12-3-14-9-41(25(30)31)40-20(14)18(5-12)45-2/h3-6,8-9,25,44H,10-11H2,1-2H3,(H2,36,43)(H,38,42)/t26-,27-/m0/s1.
What are the key properties of (3R)-7-(5-chloro-6-cyano-3-pyridinyl)-5-[(2S)-3-[[2-(difluoromethyl)-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-6-cyano-3-pyridinyl)-5-[(2S)-3-[[2-(difluoromethyl)-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 665.96 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-(5-chloro-6-cyano-3-pyridinyl)-5-[(2S)-3-[[2-(difluoromethyl)-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 164911469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).