7-chloro-N-[2-[5-chloro-6-(5-chloro-2,4-difluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclohexa-2,4-dien-1-ylethyl]-2-cyclopropylindazole-5-carboxamide

C33H29Cl3F2N4O2 — CID 169264826

IUPAC7-chloro-N-[2-[5-chloro-6-(5-chloro-2,4-difluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclohexa-2,4-dien-1-ylethyl]-2-cyclopropylindazole-5-carboxamide
SMILESCC(C)(O)c1cc(C(CNC(=O)c2cc(Cl)c3nn(C4CC4)cc3c2)C2C=CC=CC2)nc(-c2cc(Cl)c(F)cc2F)c1Cl
InChIInChI=1S/C33H29Cl3F2N4O2/c1-33(2,44)23-13-28(40-31(29(23)36)21-12-24(34)27(38)14-26(21)37)22(17-6-4-3-5-7-17)15-39-32(43)18-10-19-16-42(20-8-9-20)41-30(19)25(35)11-18/h3-6,10-14,16-17,20,22,44H,7-9,15H2,1-2H3,(H,39,43)
InChIKeyIAZOVDQDZOEEDT-UHFFFAOYSA-N
MW657.98 g/mol
LogP8.54
Rot. Bonds8

About 7-chloro-N-[2-[5-chloro-6-(5-chloro-2,4-difluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclohexa-2,4-dien-1-ylethyl]-2-cyclopropylindazole-5-carboxamide

7-chloro-N-[2-[5-chloro-6-(5-chloro-2,4-difluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclohexa-2,4-dien-1-ylethyl]-2-cyclopropylindazole-5-carboxamide (PubChem CID 169264826) has the molecular formula C33H29Cl3F2N4O2 and a molecular weight of 657.98 g/mol. Its IUPAC name is 7-chloro-N-[2-[5-chloro-6-(5-chloro-2,4-difluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclohexa-2,4-dien-1-ylethyl]-2-cyclopropylindazole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[2-[5-chloro-6-(5-chloro-2,4-difluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclohexa-2,4-dien-1-ylethyl]-2-cyclopropylindazole-5-carboxamide
PubChem CID169264826
Molecular FormulaC33H29Cl3F2N4O2
Molecular Weight657.98 g/mol
Exact Mass656.13
IUPAC Name7-chloro-N-[2-[5-chloro-6-(5-chloro-2,4-difluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclohexa-2,4-dien-1-ylethyl]-2-cyclopropylindazole-5-carboxamide
SMILESCC(C)(O)c1cc(C(CNC(=O)c2cc(Cl)c3nn(C4CC4)cc3c2)C2C=CC=CC2)nc(-c2cc(Cl)c(F)cc2F)c1Cl
InChIInChI=1S/C33H29Cl3F2N4O2/c1-33(2,44)23-13-28(40-31(29(23)36)21-12-24(34)27(38)14-26(21)37)22(17-6-4-3-5-7-17)15-39-32(43)18-10-19-16-42(20-8-9-20)41-30(19)25(35)11-18/h3-6,10-14,16-17,20,22,44H,7-9,15H2,1-2H3,(H,39,43)
InChIKeyIAZOVDQDZOEEDT-UHFFFAOYSA-N
XLogP8.54
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.98
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-chloro-N-[2-[5-chloro-6-(5-chloro-2,4-difluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclohexa-2,4-dien-1-ylethyl]-2-cyclopropylindazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[2-[5-chloro-6-(5-chloro-2,4-difluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclohexa-2,4-dien-1-ylethyl]-2-cyclopropylindazole-5-carboxamide?
The IUPAC name of 7-chloro-N-[2-[5-chloro-6-(5-chloro-2,4-difluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclohexa-2,4-dien-1-ylethyl]-2-cyclopropylindazole-5-carboxamide (CID 169264826) is 7-chloro-N-[2-[5-chloro-6-(5-chloro-2,4-difluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclohexa-2,4-dien-1-ylethyl]-2-cyclopropylindazole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-[2-[5-chloro-6-(5-chloro-2,4-difluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclohexa-2,4-dien-1-ylethyl]-2-cyclopropylindazole-5-carboxamide?
The canonical SMILES for 7-chloro-N-[2-[5-chloro-6-(5-chloro-2,4-difluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclohexa-2,4-dien-1-ylethyl]-2-cyclopropylindazole-5-carboxamide is CC(C)(O)c1cc(C(CNC(=O)c2cc(Cl)c3nn(C4CC4)cc3c2)C2C=CC=CC2)nc(-c2cc(Cl)c(F)cc2F)c1Cl.
What is the InChIKey of 7-chloro-N-[2-[5-chloro-6-(5-chloro-2,4-difluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclohexa-2,4-dien-1-ylethyl]-2-cyclopropylindazole-5-carboxamide?
The InChIKey is IAZOVDQDZOEEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29Cl3F2N4O2/c1-33(2,44)23-13-28(40-31(29(23)36)21-12-24(34)27(38)14-26(21)37)22(17-6-4-3-5-7-17)15-39-32(43)18-10-19-16-42(20-8-9-20)41-30(19)25(35)11-18/h3-6,10-14,16-17,20,22,44H,7-9,15H2,1-2H3,(H,39,43).
What are the key properties of 7-chloro-N-[2-[5-chloro-6-(5-chloro-2,4-difluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclohexa-2,4-dien-1-ylethyl]-2-cyclopropylindazole-5-carboxamide?
7-chloro-N-[2-[5-chloro-6-(5-chloro-2,4-difluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclohexa-2,4-dien-1-ylethyl]-2-cyclopropylindazole-5-carboxamide has a molecular weight of 657.98 g/mol, XLogP of 8.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[2-[5-chloro-6-(5-chloro-2,4-difluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclohexa-2,4-dien-1-ylethyl]-2-cyclopropylindazole-5-carboxamide is sourced from PubChem (CID 169264826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).