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

C34H34ClF2N5O6 — CID 170405994

IUPAC(3R)-7-(3-chloro-2,4-difluorophenyl)-5-[(1S)-1-cyclopropyl-2-[[2-cyclopropyl-7-[(2R)-2-hydroxypropoxy]indazole-5-carbonyl]amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESC[C@@H](O)COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)c(Cl)c4F)n2)OC[C@]3(C)C(N)=O)C2CC2)cc2cn(C3CC3)nc12
InChIInChI=1S/C34H34ClF2N5O6/c1-16(43)13-47-24-10-17(9-18-12-42(20-5-6-20)41-28(18)24)31(44)39-14-34(46,19-3-4-19)25-11-22-30(48-15-33(22,2)32(38)45)29(40-25)21-7-8-23(36)26(35)27(21)37/h7-12,16,19-20,43,46H,3-6,13-15H2,1-2H3,(H2,38,45)(H,39,44)/t16-,33+,34-/m1/s1
InChIKeySVSJGCMDZJZCAH-JMMOVZJGSA-N
MW682.12 g/mol
LogP4.29
Rot. Bonds11

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

(3R)-7-(3-chloro-2,4-difluorophenyl)-5-[(1S)-1-cyclopropyl-2-[[2-cyclopropyl-7-[(2R)-2-hydroxypropoxy]indazole-5-carbonyl]amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 170405994) has the molecular formula C34H34ClF2N5O6 and a molecular weight of 682.12 g/mol. Its IUPAC name is (3R)-7-(3-chloro-2,4-difluorophenyl)-5-[(1S)-1-cyclopropyl-2-[[2-cyclopropyl-7-[(2R)-2-hydroxypropoxy]indazole-5-carbonyl]amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(3R)-7-(3-chloro-2,4-difluorophenyl)-5-[(1S)-1-cyclopropyl-2-[[2-cyclopropyl-7-[(2R)-2-hydroxypropoxy]indazole-5-carbonyl]amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
PubChem CID170405994
Molecular FormulaC34H34ClF2N5O6
Molecular Weight682.12 g/mol
Exact Mass681.22
IUPAC Name(3R)-7-(3-chloro-2,4-difluorophenyl)-5-[(1S)-1-cyclopropyl-2-[[2-cyclopropyl-7-[(2R)-2-hydroxypropoxy]indazole-5-carbonyl]amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESC[C@@H](O)COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)c(Cl)c4F)n2)OC[C@]3(C)C(N)=O)C2CC2)cc2cn(C3CC3)nc12
InChIInChI=1S/C34H34ClF2N5O6/c1-16(43)13-47-24-10-17(9-18-12-42(20-5-6-20)41-28(18)24)31(44)39-14-34(46,19-3-4-19)25-11-22-30(48-15-33(22,2)32(38)45)29(40-25)21-7-8-23(36)26(35)27(21)37/h7-12,16,19-20,43,46H,3-6,13-15H2,1-2H3,(H2,38,45)(H,39,44)/t16-,33+,34-/m1/s1
InChIKeySVSJGCMDZJZCAH-JMMOVZJGSA-N
XLogP4.29
TPSA161.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.12
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (3R)-7-(3-chloro-2,4-difluorophenyl)-5-[(1S)-1-cyclopropyl-2-[[2-cyclopropyl-7-[(2R)-2-hydroxypropoxy]indazole-5-carbonyl]amino]-1-hydroxyethyl]-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-2,4-difluorophenyl)-5-[(1S)-1-cyclopropyl-2-[[2-cyclopropyl-7-[(2R)-2-hydroxypropoxy]indazole-5-carbonyl]amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The IUPAC name of (3R)-7-(3-chloro-2,4-difluorophenyl)-5-[(1S)-1-cyclopropyl-2-[[2-cyclopropyl-7-[(2R)-2-hydroxypropoxy]indazole-5-carbonyl]amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (CID 170405994) is (3R)-7-(3-chloro-2,4-difluorophenyl)-5-[(1S)-1-cyclopropyl-2-[[2-cyclopropyl-7-[(2R)-2-hydroxypropoxy]indazole-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-2,4-difluorophenyl)-5-[(1S)-1-cyclopropyl-2-[[2-cyclopropyl-7-[(2R)-2-hydroxypropoxy]indazole-5-carbonyl]amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for (3R)-7-(3-chloro-2,4-difluorophenyl)-5-[(1S)-1-cyclopropyl-2-[[2-cyclopropyl-7-[(2R)-2-hydroxypropoxy]indazole-5-carbonyl]amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is C[C@@H](O)COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)c(Cl)c4F)n2)OC[C@]3(C)C(N)=O)C2CC2)cc2cn(C3CC3)nc12.
What is the InChIKey of (3R)-7-(3-chloro-2,4-difluorophenyl)-5-[(1S)-1-cyclopropyl-2-[[2-cyclopropyl-7-[(2R)-2-hydroxypropoxy]indazole-5-carbonyl]amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The InChIKey is SVSJGCMDZJZCAH-JMMOVZJGSA-N. The full InChI is InChI=1S/C34H34ClF2N5O6/c1-16(43)13-47-24-10-17(9-18-12-42(20-5-6-20)41-28(18)24)31(44)39-14-34(46,19-3-4-19)25-11-22-30(48-15-33(22,2)32(38)45)29(40-25)21-7-8-23(36)26(35)27(21)37/h7-12,16,19-20,43,46H,3-6,13-15H2,1-2H3,(H2,38,45)(H,39,44)/t16-,33+,34-/m1/s1.
What are the key properties of (3R)-7-(3-chloro-2,4-difluorophenyl)-5-[(1S)-1-cyclopropyl-2-[[2-cyclopropyl-7-[(2R)-2-hydroxypropoxy]indazole-5-carbonyl]amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
(3R)-7-(3-chloro-2,4-difluorophenyl)-5-[(1S)-1-cyclopropyl-2-[[2-cyclopropyl-7-[(2R)-2-hydroxypropoxy]indazole-5-carbonyl]amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 682.12 g/mol, XLogP of 4.29, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-(3-chloro-2,4-difluorophenyl)-5-[(1S)-1-cyclopropyl-2-[[2-cyclopropyl-7-[(2R)-2-hydroxypropoxy]indazole-5-carbonyl]amino]-1-hydroxyethyl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 170405994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).