N-[(2S)-2-[4-(2-carbamoyl-5-oxopyrrolidin-1-yl)-6-(2,4-difluoro-5-methylphenyl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide

C37H34F2N6O5 — CID 169264700

IUPACN-[(2S)-2-[4-(2-carbamoyl-5-oxopyrrolidin-1-yl)-6-(2,4-difluoro-5-methylphenyl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide
SMILESCOc1cc(C(=O)NC[C@@](O)(c2ccccc2)c2cc(N3C(=O)CCC3C(N)=O)cc(-c3cc(C)c(F)cc3F)n2)cc2cn(C3CC3)nc12
InChIInChI=1S/C37H34F2N6O5/c1-20-12-26(28(39)17-27(20)38)29-15-25(45-30(35(40)47)10-11-33(45)46)16-32(42-29)37(49,23-6-4-3-5-7-23)19-41-36(48)21-13-22-18-44(24-8-9-24)43-34(22)31(14-21)50-2/h3-7,12-18,24,30,49H,8-11,19H2,1-2H3,(H2,40,47)(H,41,48)/t30?,37-/m1/s1
InChIKeyCHHWOQITYQUDDR-ZUTSRIDHSA-N
MW680.71 g/mol
LogP4.68
Rot. Bonds10

About N-[(2S)-2-[4-(2-carbamoyl-5-oxopyrrolidin-1-yl)-6-(2,4-difluoro-5-methylphenyl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide

N-[(2S)-2-[4-(2-carbamoyl-5-oxopyrrolidin-1-yl)-6-(2,4-difluoro-5-methylphenyl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide (PubChem CID 169264700) has the molecular formula C37H34F2N6O5 and a molecular weight of 680.71 g/mol. Its IUPAC name is N-[(2S)-2-[4-(2-carbamoyl-5-oxopyrrolidin-1-yl)-6-(2,4-difluoro-5-methylphenyl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(2-carbamoyl-5-oxopyrrolidin-1-yl)-6-(2,4-difluoro-5-methylphenyl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide
PubChem CID169264700
Molecular FormulaC37H34F2N6O5
Molecular Weight680.71 g/mol
Exact Mass680.26
IUPAC NameN-[(2S)-2-[4-(2-carbamoyl-5-oxopyrrolidin-1-yl)-6-(2,4-difluoro-5-methylphenyl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide
SMILESCOc1cc(C(=O)NC[C@@](O)(c2ccccc2)c2cc(N3C(=O)CCC3C(N)=O)cc(-c3cc(C)c(F)cc3F)n2)cc2cn(C3CC3)nc12
InChIInChI=1S/C37H34F2N6O5/c1-20-12-26(28(39)17-27(20)38)29-15-25(45-30(35(40)47)10-11-33(45)46)16-32(42-29)37(49,23-6-4-3-5-7-23)19-41-36(48)21-13-22-18-44(24-8-9-24)43-34(22)31(14-21)50-2/h3-7,12-18,24,30,49H,8-11,19H2,1-2H3,(H2,40,47)(H,41,48)/t30?,37-/m1/s1
InChIKeyCHHWOQITYQUDDR-ZUTSRIDHSA-N
XLogP4.68
TPSA152.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.71
LogP ≤ 54.68
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-carbamoyl-5-oxopyrrolidin-1-yl)-6-(2,4-difluoro-5-methylphenyl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide?
The IUPAC name of N-[(2S)-2-[4-(2-carbamoyl-5-oxopyrrolidin-1-yl)-6-(2,4-difluoro-5-methylphenyl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide (CID 169264700) is N-[(2S)-2-[4-(2-carbamoyl-5-oxopyrrolidin-1-yl)-6-(2,4-difluoro-5-methylphenyl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-[4-(2-carbamoyl-5-oxopyrrolidin-1-yl)-6-(2,4-difluoro-5-methylphenyl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-[4-(2-carbamoyl-5-oxopyrrolidin-1-yl)-6-(2,4-difluoro-5-methylphenyl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide is COc1cc(C(=O)NC[C@@](O)(c2ccccc2)c2cc(N3C(=O)CCC3C(N)=O)cc(-c3cc(C)c(F)cc3F)n2)cc2cn(C3CC3)nc12.
What is the InChIKey of N-[(2S)-2-[4-(2-carbamoyl-5-oxopyrrolidin-1-yl)-6-(2,4-difluoro-5-methylphenyl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide?
The InChIKey is CHHWOQITYQUDDR-ZUTSRIDHSA-N. The full InChI is InChI=1S/C37H34F2N6O5/c1-20-12-26(28(39)17-27(20)38)29-15-25(45-30(35(40)47)10-11-33(45)46)16-32(42-29)37(49,23-6-4-3-5-7-23)19-41-36(48)21-13-22-18-44(24-8-9-24)43-34(22)31(14-21)50-2/h3-7,12-18,24,30,49H,8-11,19H2,1-2H3,(H2,40,47)(H,41,48)/t30?,37-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(2-carbamoyl-5-oxopyrrolidin-1-yl)-6-(2,4-difluoro-5-methylphenyl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide?
N-[(2S)-2-[4-(2-carbamoyl-5-oxopyrrolidin-1-yl)-6-(2,4-difluoro-5-methylphenyl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide has a molecular weight of 680.71 g/mol, XLogP of 4.68, 10 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-carbamoyl-5-oxopyrrolidin-1-yl)-6-(2,4-difluoro-5-methylphenyl)-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide is sourced from PubChem (CID 169264700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).