5-fluoro-2-[3-fluoro-4-[[(3R)-1-methylpiperidine-3-carbonyl]amino]phenyl]indazole-7-carboxamide

C21H21F2N5O2 — CID 46226062

IUPAC5-fluoro-2-[3-fluoro-4-[[(3R)-1-methylpiperidine-3-carbonyl]amino]phenyl]indazole-7-carboxamide
SMILESCN1CCC[C@@H](C(=O)Nc2ccc(-n3cc4cc(F)cc(C(N)=O)c4n3)cc2F)C1
InChIInChI=1S/C21H21F2N5O2/c1-27-6-2-3-12(10-27)21(30)25-18-5-4-15(9-17(18)23)28-11-13-7-14(22)8-16(20(24)29)19(13)26-28/h4-5,7-9,11-12H,2-3,6,10H2,1H3,(H2,24,29)(H,25,30)/t12-/m1/s1
InChIKeyZEOHIMOPXHSCLJ-GFCCVEGCSA-N
MW413.43 g/mol
LogP2.68
Rot. Bonds4

About 5-fluoro-2-[3-fluoro-4-[[(3R)-1-methylpiperidine-3-carbonyl]amino]phenyl]indazole-7-carboxamide

5-fluoro-2-[3-fluoro-4-[[(3R)-1-methylpiperidine-3-carbonyl]amino]phenyl]indazole-7-carboxamide (PubChem CID 46226062) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is 5-fluoro-2-[3-fluoro-4-[[(3R)-1-methylpiperidine-3-carbonyl]amino]phenyl]indazole-7-carboxamide.

Molecular Properties

Compound Name5-fluoro-2-[3-fluoro-4-[[(3R)-1-methylpiperidine-3-carbonyl]amino]phenyl]indazole-7-carboxamide
PubChem CID46226062
Molecular FormulaC21H21F2N5O2
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name5-fluoro-2-[3-fluoro-4-[[(3R)-1-methylpiperidine-3-carbonyl]amino]phenyl]indazole-7-carboxamide
SMILESCN1CCC[C@@H](C(=O)Nc2ccc(-n3cc4cc(F)cc(C(N)=O)c4n3)cc2F)C1
InChIInChI=1S/C21H21F2N5O2/c1-27-6-2-3-12(10-27)21(30)25-18-5-4-15(9-17(18)23)28-11-13-7-14(22)8-16(20(24)29)19(13)26-28/h4-5,7-9,11-12H,2-3,6,10H2,1H3,(H2,24,29)(H,25,30)/t12-/m1/s1
InChIKeyZEOHIMOPXHSCLJ-GFCCVEGCSA-N
XLogP2.68
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.68
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
2-phenyl-2H-indazole-7-carboxamide
CID 44549251
2-Benzyl-2H-indazole-7-carboxamide
CID 44549372
N-(3,4-difluorophenyl)-1-methylindazole-5-carboxamide
CID 77844720
4-(4-fluoro-3-((pyridin-2-ylmethyl)carbamoyl)phenyl)-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 118888941
4-[3-[(2,6-difluorophenyl)methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 118888942
N-Ethyl-N-(3,3,3-trifluoro-2-hydroxy-2-{[(1-phenyl-1H-indazol-4-yl)amino]methyl}propyl)benzamide
CID 24769095
N-Ethyl-2-fluoro-N-[3,3,3-trifluoro-2-({[1-(4-fluorophenyl)-1H-indazol-4-yl]amino}methyl)-2-hydroxypropyl]benzamide
CID 24937935
N-Ethyl-2,6-difluoro-N-[3,3,3-trifluoro-2-({[1-(4-fluorophenyl)-1H-indazol-4-yl]amino}methyl)-2-hydroxypropyl]benzamide
CID 44517735
N-Ethyl-N-[3,3,3-trifluoro-2-({[1-(4-fluorophenyl)-1H-indazol-4-yl]amino}methyl)-2-hydroxypropyl]benzamide
CID 45267605
N-Ethyl-2,6-dimethyl-N-[3,3,3-trifluoro-2-({[1-(4-fluorophenyl)-1H-indazol-4-yl]amino}methyl)-2-hydroxypropyl]benzamide
CID 45271025

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[3-fluoro-4-[[(3R)-1-methylpiperidine-3-carbonyl]amino]phenyl]indazole-7-carboxamide?
The IUPAC name of 5-fluoro-2-[3-fluoro-4-[[(3R)-1-methylpiperidine-3-carbonyl]amino]phenyl]indazole-7-carboxamide (CID 46226062) is 5-fluoro-2-[3-fluoro-4-[[(3R)-1-methylpiperidine-3-carbonyl]amino]phenyl]indazole-7-carboxamide.
What is the SMILES notation for 5-fluoro-2-[3-fluoro-4-[[(3R)-1-methylpiperidine-3-carbonyl]amino]phenyl]indazole-7-carboxamide?
The canonical SMILES for 5-fluoro-2-[3-fluoro-4-[[(3R)-1-methylpiperidine-3-carbonyl]amino]phenyl]indazole-7-carboxamide is CN1CCC[C@@H](C(=O)Nc2ccc(-n3cc4cc(F)cc(C(N)=O)c4n3)cc2F)C1.
What is the InChIKey of 5-fluoro-2-[3-fluoro-4-[[(3R)-1-methylpiperidine-3-carbonyl]amino]phenyl]indazole-7-carboxamide?
The InChIKey is ZEOHIMOPXHSCLJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21F2N5O2/c1-27-6-2-3-12(10-27)21(30)25-18-5-4-15(9-17(18)23)28-11-13-7-14(22)8-16(20(24)29)19(13)26-28/h4-5,7-9,11-12H,2-3,6,10H2,1H3,(H2,24,29)(H,25,30)/t12-/m1/s1.
What are the key properties of 5-fluoro-2-[3-fluoro-4-[[(3R)-1-methylpiperidine-3-carbonyl]amino]phenyl]indazole-7-carboxamide?
5-fluoro-2-[3-fluoro-4-[[(3R)-1-methylpiperidine-3-carbonyl]amino]phenyl]indazole-7-carboxamide has a molecular weight of 413.43 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[3-fluoro-4-[[(3R)-1-methylpiperidine-3-carbonyl]amino]phenyl]indazole-7-carboxamide is sourced from PubChem (CID 46226062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).