N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide

C33H31F4N5O4 — CID 156809965

IUPACN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide
SMILESN[C@@]1(C(F)(F)F)COc2c1cc([C@@](O)(CNC(=O)c1cc(OC3CC3)c3nn(C4CC4)cc3c1)C1CC1)nc2-c1ccc(F)cc1
InChIInChI=1S/C33H31F4N5O4/c34-21-5-1-17(2-6-21)28-29-24(32(38,16-45-29)33(35,36)37)13-26(40-28)31(44,20-3-4-20)15-39-30(43)18-11-19-14-42(22-7-8-22)41-27(19)25(12-18)46-23-9-10-23/h1-2,5-6,11-14,20,22-23,44H,3-4,7-10,15-16,38H2,(H,39,43)/t31-,32+/m1/s1
InChIKeyZAZZKLZSAJYHPV-ZWXJPIIXSA-N
MW637.63 g/mol
LogP5.25
Rot. Bonds9

About N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide

N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide (PubChem CID 156809965) has the molecular formula C33H31F4N5O4 and a molecular weight of 637.63 g/mol. Its IUPAC name is N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide
PubChem CID156809965
Molecular FormulaC33H31F4N5O4
Molecular Weight637.63 g/mol
Exact Mass637.23
IUPAC NameN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide
SMILESN[C@@]1(C(F)(F)F)COc2c1cc([C@@](O)(CNC(=O)c1cc(OC3CC3)c3nn(C4CC4)cc3c1)C1CC1)nc2-c1ccc(F)cc1
InChIInChI=1S/C33H31F4N5O4/c34-21-5-1-17(2-6-21)28-29-24(32(38,16-45-29)33(35,36)37)13-26(40-28)31(44,20-3-4-20)15-39-30(43)18-11-19-14-42(22-7-8-22)41-27(19)25(12-18)46-23-9-10-23/h1-2,5-6,11-14,20,22-23,44H,3-4,7-10,15-16,38H2,(H,39,43)/t31-,32+/m1/s1
InChIKeyZAZZKLZSAJYHPV-ZWXJPIIXSA-N
XLogP5.25
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.63
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide?
The IUPAC name of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide (CID 156809965) is N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide is N[C@@]1(C(F)(F)F)COc2c1cc([C@@](O)(CNC(=O)c1cc(OC3CC3)c3nn(C4CC4)cc3c1)C1CC1)nc2-c1ccc(F)cc1.
What is the InChIKey of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide?
The InChIKey is ZAZZKLZSAJYHPV-ZWXJPIIXSA-N. The full InChI is InChI=1S/C33H31F4N5O4/c34-21-5-1-17(2-6-21)28-29-24(32(38,16-45-29)33(35,36)37)13-26(40-28)31(44,20-3-4-20)15-39-30(43)18-11-19-14-42(22-7-8-22)41-27(19)25(12-18)46-23-9-10-23/h1-2,5-6,11-14,20,22-23,44H,3-4,7-10,15-16,38H2,(H,39,43)/t31-,32+/m1/s1.
What are the key properties of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide?
N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide has a molecular weight of 637.63 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-cyclopropyloxyindazole-5-carboxamide is sourced from PubChem (CID 156809965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).