N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-[2,4-difluoro-5-(trifluoromethyl)phenyl]-5-ethoxy-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide

C36H31F6N5O5 — CID 170408044

IUPACN-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-[2,4-difluoro-5-(trifluoromethyl)phenyl]-5-ethoxy-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide
SMILESCCOc1c(CC(N)=O)cc([C@@](O)(CNC(=O)c2cc(OC)c3nn(C4CC4)cc3c2)c2cccc(F)c2)nc1-c1cc(C(F)(F)F)c(F)cc1F
InChIInChI=1S/C36H31F6N5O5/c1-3-52-33-18(12-30(43)48)11-29(45-32(33)24-14-25(36(40,41)42)27(39)15-26(24)38)35(50,21-5-4-6-22(37)13-21)17-44-34(49)19-9-20-16-47(23-7-8-23)46-31(20)28(10-19)51-2/h4-6,9-11,13-16,23,50H,3,7-8,12,17H2,1-2H3,(H2,43,48)(H,44,49)/t35-/m1/s1
InChIKeyLPLMMSNSIJZJEP-PGUFJCEWSA-N
MW727.66 g/mol
LogP5.97
Rot. Bonds12

About N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-[2,4-difluoro-5-(trifluoromethyl)phenyl]-5-ethoxy-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide

N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-[2,4-difluoro-5-(trifluoromethyl)phenyl]-5-ethoxy-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide (PubChem CID 170408044) has the molecular formula C36H31F6N5O5 and a molecular weight of 727.66 g/mol. Its IUPAC name is N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-[2,4-difluoro-5-(trifluoromethyl)phenyl]-5-ethoxy-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-[2,4-difluoro-5-(trifluoromethyl)phenyl]-5-ethoxy-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide
PubChem CID170408044
Molecular FormulaC36H31F6N5O5
Molecular Weight727.66 g/mol
Exact Mass727.22
IUPAC NameN-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-[2,4-difluoro-5-(trifluoromethyl)phenyl]-5-ethoxy-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide
SMILESCCOc1c(CC(N)=O)cc([C@@](O)(CNC(=O)c2cc(OC)c3nn(C4CC4)cc3c2)c2cccc(F)c2)nc1-c1cc(C(F)(F)F)c(F)cc1F
InChIInChI=1S/C36H31F6N5O5/c1-3-52-33-18(12-30(43)48)11-29(45-32(33)24-14-25(36(40,41)42)27(39)15-26(24)38)35(50,21-5-4-6-22(37)13-21)17-44-34(49)19-9-20-16-47(23-7-8-23)46-31(20)28(10-19)51-2/h4-6,9-11,13-16,23,50H,3,7-8,12,17H2,1-2H3,(H2,43,48)(H,44,49)/t35-/m1/s1
InChIKeyLPLMMSNSIJZJEP-PGUFJCEWSA-N
XLogP5.97
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.66
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-[2,4-difluoro-5-(trifluoromethyl)phenyl]-5-ethoxy-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide?
The IUPAC name of N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-[2,4-difluoro-5-(trifluoromethyl)phenyl]-5-ethoxy-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide (CID 170408044) is N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-[2,4-difluoro-5-(trifluoromethyl)phenyl]-5-ethoxy-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-[2,4-difluoro-5-(trifluoromethyl)phenyl]-5-ethoxy-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-[2,4-difluoro-5-(trifluoromethyl)phenyl]-5-ethoxy-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide is CCOc1c(CC(N)=O)cc([C@@](O)(CNC(=O)c2cc(OC)c3nn(C4CC4)cc3c2)c2cccc(F)c2)nc1-c1cc(C(F)(F)F)c(F)cc1F.
What is the InChIKey of N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-[2,4-difluoro-5-(trifluoromethyl)phenyl]-5-ethoxy-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide?
The InChIKey is LPLMMSNSIJZJEP-PGUFJCEWSA-N. The full InChI is InChI=1S/C36H31F6N5O5/c1-3-52-33-18(12-30(43)48)11-29(45-32(33)24-14-25(36(40,41)42)27(39)15-26(24)38)35(50,21-5-4-6-22(37)13-21)17-44-34(49)19-9-20-16-47(23-7-8-23)46-31(20)28(10-19)51-2/h4-6,9-11,13-16,23,50H,3,7-8,12,17H2,1-2H3,(H2,43,48)(H,44,49)/t35-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-[2,4-difluoro-5-(trifluoromethyl)phenyl]-5-ethoxy-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide?
N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-[2,4-difluoro-5-(trifluoromethyl)phenyl]-5-ethoxy-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide has a molecular weight of 727.66 g/mol, XLogP of 5.97, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-[2,4-difluoro-5-(trifluoromethyl)phenyl]-5-ethoxy-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide is sourced from PubChem (CID 170408044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).