(3R)-5-[(2S)-3-[(3-chloro-8-cyclopropyloxy-2-methylquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

C34H27ClF4N4O5S — CID 164910643

IUPAC(3R)-5-[(2S)-3-[(3-chloro-8-cyclopropyloxy-2-methylquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESCc1nc2c(OC3CC3)cc(C(=O)NC[C@](O)(c3cc4c(c(-c5csc6c(F)cccc56)n3)OC[C@]4(C)C(N)=O)C(F)(F)F)cc2cc1Cl
InChIInChI=1S/C34H27ClF4N4O5S/c1-15-22(35)9-16-8-17(10-24(26(16)42-15)48-18-6-7-18)30(44)41-13-33(46,34(37,38)39)25-11-21-28(47-14-32(21,2)31(40)45)27(43-25)20-12-49-29-19(20)4-3-5-23(29)36/h3-5,8-12,18,46H,6-7,13-14H2,1-2H3,(H2,40,45)(H,41,44)/t32-,33-/m0/s1
InChIKeyXTWOBQUHGFKVHS-LQJZCPKCSA-N
MW715.13 g/mol
LogP6.47
Rot. Bonds8

About (3R)-5-[(2S)-3-[(3-chloro-8-cyclopropyloxy-2-methylquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

(3R)-5-[(2S)-3-[(3-chloro-8-cyclopropyloxy-2-methylquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 164910643) has the molecular formula C34H27ClF4N4O5S and a molecular weight of 715.13 g/mol. Its IUPAC name is (3R)-5-[(2S)-3-[(3-chloro-8-cyclopropyloxy-2-methylquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(3R)-5-[(2S)-3-[(3-chloro-8-cyclopropyloxy-2-methylquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
PubChem CID164910643
Molecular FormulaC34H27ClF4N4O5S
Molecular Weight715.13 g/mol
Exact Mass714.13
IUPAC Name(3R)-5-[(2S)-3-[(3-chloro-8-cyclopropyloxy-2-methylquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESCc1nc2c(OC3CC3)cc(C(=O)NC[C@](O)(c3cc4c(c(-c5csc6c(F)cccc56)n3)OC[C@]4(C)C(N)=O)C(F)(F)F)cc2cc1Cl
InChIInChI=1S/C34H27ClF4N4O5S/c1-15-22(35)9-16-8-17(10-24(26(16)42-15)48-18-6-7-18)30(44)41-13-33(46,34(37,38)39)25-11-21-28(47-14-32(21,2)31(40)45)27(43-25)20-12-49-29-19(20)4-3-5-23(29)36/h3-5,8-12,18,46H,6-7,13-14H2,1-2H3,(H2,40,45)(H,41,44)/t32-,33-/m0/s1
InChIKeyXTWOBQUHGFKVHS-LQJZCPKCSA-N
XLogP6.47
TPSA136.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.13
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R)-5-[(2S)-3-[(3-chloro-8-cyclopropyloxy-2-methylquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-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)-5-[(2S)-3-[(3-chloro-8-cyclopropyloxy-2-methylquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The IUPAC name of (3R)-5-[(2S)-3-[(3-chloro-8-cyclopropyloxy-2-methylquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (CID 164910643) is (3R)-5-[(2S)-3-[(3-chloro-8-cyclopropyloxy-2-methylquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for (3R)-5-[(2S)-3-[(3-chloro-8-cyclopropyloxy-2-methylquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for (3R)-5-[(2S)-3-[(3-chloro-8-cyclopropyloxy-2-methylquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is Cc1nc2c(OC3CC3)cc(C(=O)NC[C@](O)(c3cc4c(c(-c5csc6c(F)cccc56)n3)OC[C@]4(C)C(N)=O)C(F)(F)F)cc2cc1Cl.
What is the InChIKey of (3R)-5-[(2S)-3-[(3-chloro-8-cyclopropyloxy-2-methylquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The InChIKey is XTWOBQUHGFKVHS-LQJZCPKCSA-N. The full InChI is InChI=1S/C34H27ClF4N4O5S/c1-15-22(35)9-16-8-17(10-24(26(16)42-15)48-18-6-7-18)30(44)41-13-33(46,34(37,38)39)25-11-21-28(47-14-32(21,2)31(40)45)27(43-25)20-12-49-29-19(20)4-3-5-23(29)36/h3-5,8-12,18,46H,6-7,13-14H2,1-2H3,(H2,40,45)(H,41,44)/t32-,33-/m0/s1.
What are the key properties of (3R)-5-[(2S)-3-[(3-chloro-8-cyclopropyloxy-2-methylquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
(3R)-5-[(2S)-3-[(3-chloro-8-cyclopropyloxy-2-methylquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 715.13 g/mol, XLogP of 6.47, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(2S)-3-[(3-chloro-8-cyclopropyloxy-2-methylquinoline-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(7-fluoro-1-benzothiophen-3-yl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 164910643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).