5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-N-(1-methylpiperidin-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-carboxamide

C27H27F2N5O2 — CID 135123719

IUPAC5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-N-(1-methylpiperidin-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-carboxamide
SMILESCN1CCC(NC(=O)c2cc(-c3ccnn3-c3ccc(F)cc3F)cc3c2NC(=O)C32CCC2)CC1
InChIInChI=1S/C27H27F2N5O2/c1-33-11-6-18(7-12-33)31-25(35)19-13-16(14-20-24(19)32-26(36)27(20)8-2-9-27)22-5-10-30-34(22)23-4-3-17(28)15-21(23)29/h3-5,10,13-15,18H,2,6-9,11-12H2,1H3,(H,31,35)(H,32,36)
InChIKeyALYZTRWNUYEYIA-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.02
Rot. Bonds4

About 5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-N-(1-methylpiperidin-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-carboxamide

5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-N-(1-methylpiperidin-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-carboxamide (PubChem CID 135123719) has the molecular formula C27H27F2N5O2 and a molecular weight of 491.54 g/mol. Its IUPAC name is 5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-N-(1-methylpiperidin-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-carboxamide.

Molecular Properties

Compound Name5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-N-(1-methylpiperidin-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-carboxamide
PubChem CID135123719
Molecular FormulaC27H27F2N5O2
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Name5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-N-(1-methylpiperidin-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-carboxamide
SMILESCN1CCC(NC(=O)c2cc(-c3ccnn3-c3ccc(F)cc3F)cc3c2NC(=O)C32CCC2)CC1
InChIInChI=1S/C27H27F2N5O2/c1-33-11-6-18(7-12-33)31-25(35)19-13-16(14-20-24(19)32-26(36)27(20)8-2-9-27)22-5-10-30-34(22)23-4-3-17(28)15-21(23)29/h3-5,10,13-15,18H,2,6-9,11-12H2,1H3,(H,31,35)(H,32,36)
InChIKeyALYZTRWNUYEYIA-UHFFFAOYSA-N
XLogP4.02
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Niraparib
CID 24958200
2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide
CID 24958198
1,4-Dihydro-1'-(1H-indazol-5-ylcarbonyl)-1-(1-methylethyl)spiro(5H-indazole-5,4'-piperidin)-7(6H)-one
CID 52934178
2-[1'-(1~{H}-indazol-5-ylcarbonyl)-4-methyl-2-oxidanylidene-spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide
CID 130301863
c-Niraparib
CID 124081212
N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,5-dimethyl-3-pyrazolecarboxamide
CID 24792000
(R)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide
CID 24958199
4-[6,6-Dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]benzamide
CID 44190743
2-(4-(pyrrolidin-2-yl)phenyl)-2H-indazole-7-carboxamide
CID 44549378
2-(4-(piperidin-4-yl)phenyl)-2H-indazole-7-carboxamide
CID 44549379
2-(4-{[(2-Fluoroethyl)amino]methyl}phenyl)-2H-indazole-7-carboxamide
CID 44549777
2-(4-{[(2,2-Difluoroethyl)amino]methyl}phenyl)-2H-indazole-7-carboxamide
CID 44549778

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-N-(1-methylpiperidin-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-carboxamide?
The IUPAC name of 5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-N-(1-methylpiperidin-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-carboxamide (CID 135123719) is 5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-N-(1-methylpiperidin-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-carboxamide.
What is the SMILES notation for 5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-N-(1-methylpiperidin-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-carboxamide?
The canonical SMILES for 5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-N-(1-methylpiperidin-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-carboxamide is CN1CCC(NC(=O)c2cc(-c3ccnn3-c3ccc(F)cc3F)cc3c2NC(=O)C32CCC2)CC1.
What is the InChIKey of 5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-N-(1-methylpiperidin-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-carboxamide?
The InChIKey is ALYZTRWNUYEYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O2/c1-33-11-6-18(7-12-33)31-25(35)19-13-16(14-20-24(19)32-26(36)27(20)8-2-9-27)22-5-10-30-34(22)23-4-3-17(28)15-21(23)29/h3-5,10,13-15,18H,2,6-9,11-12H2,1H3,(H,31,35)(H,32,36).
What are the key properties of 5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-N-(1-methylpiperidin-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-carboxamide?
5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-N-(1-methylpiperidin-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-carboxamide has a molecular weight of 491.54 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-N-(1-methylpiperidin-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-7-carboxamide is sourced from PubChem (CID 135123719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).