[7-carbamoyl-5-fluoro-2-[3-fluoro-4-[(1-methylpiperidine-3-carbonyl)amino]phenyl]-3H-indazol-1-yl] 2,2,2-trifluoroacetate

C23H22F5N5O4 — CID 69178733

IUPAC[7-carbamoyl-5-fluoro-2-[3-fluoro-4-[(1-methylpiperidine-3-carbonyl)amino]phenyl]-3H-indazol-1-yl] 2,2,2-trifluoroacetate
SMILESCN1CCCC(C(=O)Nc2ccc(N3Cc4cc(F)cc(C(N)=O)c4N3OC(=O)C(F)(F)F)cc2F)C1
InChIInChI=1S/C23H22F5N5O4/c1-31-6-2-3-12(10-31)21(35)30-18-5-4-15(9-17(18)25)32-11-13-7-14(24)8-16(20(29)34)19(13)33(32)37-22(36)23(26,27)28/h4-5,7-9,12H,2-3,6,10-11H2,1H3,(H2,29,34)(H,30,35)
InChIKeySAKJYTUUBCIVLP-UHFFFAOYSA-N
MW527.45 g/mol
LogP3.11
Rot. Bonds5

About [7-carbamoyl-5-fluoro-2-[3-fluoro-4-[(1-methylpiperidine-3-carbonyl)amino]phenyl]-3H-indazol-1-yl] 2,2,2-trifluoroacetate

[7-carbamoyl-5-fluoro-2-[3-fluoro-4-[(1-methylpiperidine-3-carbonyl)amino]phenyl]-3H-indazol-1-yl] 2,2,2-trifluoroacetate (PubChem CID 69178733) has the molecular formula C23H22F5N5O4 and a molecular weight of 527.45 g/mol. Its IUPAC name is [7-carbamoyl-5-fluoro-2-[3-fluoro-4-[(1-methylpiperidine-3-carbonyl)amino]phenyl]-3H-indazol-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[7-carbamoyl-5-fluoro-2-[3-fluoro-4-[(1-methylpiperidine-3-carbonyl)amino]phenyl]-3H-indazol-1-yl] 2,2,2-trifluoroacetate
PubChem CID69178733
Molecular FormulaC23H22F5N5O4
Molecular Weight527.45 g/mol
Exact Mass527.16
IUPAC Name[7-carbamoyl-5-fluoro-2-[3-fluoro-4-[(1-methylpiperidine-3-carbonyl)amino]phenyl]-3H-indazol-1-yl] 2,2,2-trifluoroacetate
SMILESCN1CCCC(C(=O)Nc2ccc(N3Cc4cc(F)cc(C(N)=O)c4N3OC(=O)C(F)(F)F)cc2F)C1
InChIInChI=1S/C23H22F5N5O4/c1-31-6-2-3-12(10-31)21(35)30-18-5-4-15(9-17(18)25)32-11-13-7-14(24)8-16(20(29)34)19(13)33(32)37-22(36)23(26,27)28/h4-5,7-9,12H,2-3,6,10-11H2,1H3,(H2,29,34)(H,30,35)
InChIKeySAKJYTUUBCIVLP-UHFFFAOYSA-N
XLogP3.11
TPSA108.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.45
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-fluoro-4-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 63189730
N-(3,4-difluorophenyl)-1-methylpiperidine-3-carboxamide
CID 110865367
N-(2,4-dimethoxyphenyl)-1-methylpiperidine-3-carboxamide
CID 110860603
N-(5-bromo-2-carbamoyl-4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide;tert-butyl formate
CID 178029268
N-(2,4-difluorophenyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 51272463
ethyl 3-methyl-4-[[(3R)-1-methylpiperidine-3-carbonyl]amino]benzoate
CID 95397578
1-(4-carbamothioyl-3-fluorophenyl)-N-methylpiperidine-3-carboxamide
CID 103195931
N-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43923132
1-methyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 110860841
(3R)-N-(3,4-dimethoxyphenyl)-1-methylpiperidine-3-carboxamide
CID 96595344
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methylpiperidine-3-carboxamide
CID 162345703
methyl 4-chloro-3-[(1-methylpiperidine-3-carbonyl)amino]benzoate
CID 110861816

Frequently Asked Questions

What is the IUPAC name of [7-carbamoyl-5-fluoro-2-[3-fluoro-4-[(1-methylpiperidine-3-carbonyl)amino]phenyl]-3H-indazol-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [7-carbamoyl-5-fluoro-2-[3-fluoro-4-[(1-methylpiperidine-3-carbonyl)amino]phenyl]-3H-indazol-1-yl] 2,2,2-trifluoroacetate (CID 69178733) is [7-carbamoyl-5-fluoro-2-[3-fluoro-4-[(1-methylpiperidine-3-carbonyl)amino]phenyl]-3H-indazol-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [7-carbamoyl-5-fluoro-2-[3-fluoro-4-[(1-methylpiperidine-3-carbonyl)amino]phenyl]-3H-indazol-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [7-carbamoyl-5-fluoro-2-[3-fluoro-4-[(1-methylpiperidine-3-carbonyl)amino]phenyl]-3H-indazol-1-yl] 2,2,2-trifluoroacetate is CN1CCCC(C(=O)Nc2ccc(N3Cc4cc(F)cc(C(N)=O)c4N3OC(=O)C(F)(F)F)cc2F)C1.
What is the InChIKey of [7-carbamoyl-5-fluoro-2-[3-fluoro-4-[(1-methylpiperidine-3-carbonyl)amino]phenyl]-3H-indazol-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is SAKJYTUUBCIVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F5N5O4/c1-31-6-2-3-12(10-31)21(35)30-18-5-4-15(9-17(18)25)32-11-13-7-14(24)8-16(20(29)34)19(13)33(32)37-22(36)23(26,27)28/h4-5,7-9,12H,2-3,6,10-11H2,1H3,(H2,29,34)(H,30,35).
What are the key properties of [7-carbamoyl-5-fluoro-2-[3-fluoro-4-[(1-methylpiperidine-3-carbonyl)amino]phenyl]-3H-indazol-1-yl] 2,2,2-trifluoroacetate?
[7-carbamoyl-5-fluoro-2-[3-fluoro-4-[(1-methylpiperidine-3-carbonyl)amino]phenyl]-3H-indazol-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 527.45 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-carbamoyl-5-fluoro-2-[3-fluoro-4-[(1-methylpiperidine-3-carbonyl)amino]phenyl]-3H-indazol-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69178733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).