N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(5-chloro-2,4-difluorophenyl)-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide

C32H30ClF2N5O4 — CID 170367601

IUPACN-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(5-chloro-2,4-difluorophenyl)-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc(C3(C(N)=O)CC3)cc(-c3cc(Cl)c(F)cc3F)n2)C2CC2)cc2cn(C3CC3)nc12
InChIInChI=1S/C32H30ClF2N5O4/c1-44-26-9-16(8-17-14-40(20-4-5-20)39-28(17)26)29(41)37-15-32(43,18-2-3-18)27-11-19(31(6-7-31)30(36)42)10-25(38-27)21-12-22(33)24(35)13-23(21)34/h8-14,18,20,43H,2-7,15H2,1H3,(H2,36,42)(H,37,41)/t32-/m1/s1
InChIKeyNUTJEOOIIGVLSV-JGCGQSQUSA-N
MW622.07 g/mol
LogP4.92
Rot. Bonds10

About N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(5-chloro-2,4-difluorophenyl)-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide

N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(5-chloro-2,4-difluorophenyl)-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide (PubChem CID 170367601) has the molecular formula C32H30ClF2N5O4 and a molecular weight of 622.07 g/mol. Its IUPAC name is N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(5-chloro-2,4-difluorophenyl)-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(5-chloro-2,4-difluorophenyl)-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide
PubChem CID170367601
Molecular FormulaC32H30ClF2N5O4
Molecular Weight622.07 g/mol
Exact Mass621.20
IUPAC NameN-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(5-chloro-2,4-difluorophenyl)-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc(C3(C(N)=O)CC3)cc(-c3cc(Cl)c(F)cc3F)n2)C2CC2)cc2cn(C3CC3)nc12
InChIInChI=1S/C32H30ClF2N5O4/c1-44-26-9-16(8-17-14-40(20-4-5-20)39-28(17)26)29(41)37-15-32(43,18-2-3-18)27-11-19(31(6-7-31)30(36)42)10-25(38-27)21-12-22(33)24(35)13-23(21)34/h8-14,18,20,43H,2-7,15H2,1H3,(H2,36,42)(H,37,41)/t32-/m1/s1
InChIKeyNUTJEOOIIGVLSV-JGCGQSQUSA-N
XLogP4.92
TPSA132.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.07
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(5-chloro-2,4-difluorophenyl)-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide?
The IUPAC name of N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(5-chloro-2,4-difluorophenyl)-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide (CID 170367601) is N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(5-chloro-2,4-difluorophenyl)-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(5-chloro-2,4-difluorophenyl)-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(5-chloro-2,4-difluorophenyl)-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide is COc1cc(C(=O)NC[C@](O)(c2cc(C3(C(N)=O)CC3)cc(-c3cc(Cl)c(F)cc3F)n2)C2CC2)cc2cn(C3CC3)nc12.
What is the InChIKey of N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(5-chloro-2,4-difluorophenyl)-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide?
The InChIKey is NUTJEOOIIGVLSV-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H30ClF2N5O4/c1-44-26-9-16(8-17-14-40(20-4-5-20)39-28(17)26)29(41)37-15-32(43,18-2-3-18)27-11-19(31(6-7-31)30(36)42)10-25(38-27)21-12-22(33)24(35)13-23(21)34/h8-14,18,20,43H,2-7,15H2,1H3,(H2,36,42)(H,37,41)/t32-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(5-chloro-2,4-difluorophenyl)-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide?
N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(5-chloro-2,4-difluorophenyl)-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide has a molecular weight of 622.07 g/mol, XLogP of 4.92, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(1-carbamoylcyclopropyl)-6-(5-chloro-2,4-difluorophenyl)-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-2-cyclopropyl-7-methoxyindazole-5-carboxamide is sourced from PubChem (CID 170367601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).