(3R)-7-[3-chloro-4-(trifluoromethyl)phenyl]-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

C31H26ClF6N5O5 — CID 164910626

IUPAC(3R)-7-[3-chloro-4-(trifluoromethyl)phenyl]-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(-c4ccc(C(F)(F)F)c(Cl)c4)n2)OC[C@]3(C)C(N)=O)C(F)(F)F)cc2cn(C3CC3)nc12
InChIInChI=1S/C31H26ClF6N5O5/c1-28(27(39)45)13-48-25-19(28)10-22(41-24(25)14-3-6-18(20(32)8-14)30(33,34)35)29(46,31(36,37)38)12-40-26(44)15-7-16-11-43(17-4-5-17)42-23(16)21(9-15)47-2/h3,6-11,17,46H,4-5,12-13H2,1-2H3,(H2,39,45)(H,40,44)/t28-,29-/m0/s1
InChIKeyPXGJERQMPKINQQ-VMPREFPWSA-N
MW698.02 g/mol
LogP5.43
Rot. Bonds8

About (3R)-7-[3-chloro-4-(trifluoromethyl)phenyl]-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-[3-chloro-4-(trifluoromethyl)phenyl]-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 164910626) has the molecular formula C31H26ClF6N5O5 and a molecular weight of 698.02 g/mol. Its IUPAC name is (3R)-7-[3-chloro-4-(trifluoromethyl)phenyl]-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-[3-chloro-4-(trifluoromethyl)phenyl]-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 CID164910626
Molecular FormulaC31H26ClF6N5O5
Molecular Weight698.02 g/mol
Exact Mass697.15
IUPAC Name(3R)-7-[3-chloro-4-(trifluoromethyl)phenyl]-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(-c4ccc(C(F)(F)F)c(Cl)c4)n2)OC[C@]3(C)C(N)=O)C(F)(F)F)cc2cn(C3CC3)nc12
InChIInChI=1S/C31H26ClF6N5O5/c1-28(27(39)45)13-48-25-19(28)10-22(41-24(25)14-3-6-18(20(32)8-14)30(33,34)35)29(46,31(36,37)38)12-40-26(44)15-7-16-11-43(17-4-5-17)42-23(16)21(9-15)47-2/h3,6-11,17,46H,4-5,12-13H2,1-2H3,(H2,39,45)(H,40,44)/t28-,29-/m0/s1
InChIKeyPXGJERQMPKINQQ-VMPREFPWSA-N
XLogP5.43
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.02
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R)-7-[3-chloro-4-(trifluoromethyl)phenyl]-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-[3-chloro-4-(trifluoromethyl)phenyl]-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-[3-chloro-4-(trifluoromethyl)phenyl]-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 164910626) is (3R)-7-[3-chloro-4-(trifluoromethyl)phenyl]-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-[3-chloro-4-(trifluoromethyl)phenyl]-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-[3-chloro-4-(trifluoromethyl)phenyl]-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(-c4ccc(C(F)(F)F)c(Cl)c4)n2)OC[C@]3(C)C(N)=O)C(F)(F)F)cc2cn(C3CC3)nc12.
What is the InChIKey of (3R)-7-[3-chloro-4-(trifluoromethyl)phenyl]-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 PXGJERQMPKINQQ-VMPREFPWSA-N. The full InChI is InChI=1S/C31H26ClF6N5O5/c1-28(27(39)45)13-48-25-19(28)10-22(41-24(25)14-3-6-18(20(32)8-14)30(33,34)35)29(46,31(36,37)38)12-40-26(44)15-7-16-11-43(17-4-5-17)42-23(16)21(9-15)47-2/h3,6-11,17,46H,4-5,12-13H2,1-2H3,(H2,39,45)(H,40,44)/t28-,29-/m0/s1.
What are the key properties of (3R)-7-[3-chloro-4-(trifluoromethyl)phenyl]-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-[3-chloro-4-(trifluoromethyl)phenyl]-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 698.02 g/mol, XLogP of 5.43, 8 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-(trifluoromethyl)phenyl]-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 164910626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).