3-chloro-1-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-[(1S)-2-methylcyclopropyl]quinazolin-8-yl]pyrazole-4-carbonitrile

C26H25ClF2N8O — CID 177369001

IUPAC3-chloro-1-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-[(1S)-2-methylcyclopropyl]quinazolin-8-yl]pyrazole-4-carbonitrile
SMILESCC1C[C@@H]1c1ccc(-n2cc(C#N)c(Cl)n2)c2ncnc(N3CCN(C(=O)C(C#N)(CF)CF)C(C)C3)c12
InChIInChI=1S/C26H25ClF2N8O/c1-15-7-19(15)18-3-4-20(37-10-17(8-30)23(27)34-37)22-21(18)24(33-14-32-22)35-5-6-36(16(2)9-35)25(38)26(11-28,12-29)13-31/h3-4,10,14-16,19H,5-7,9,11-12H2,1-2H3/t15?,16?,19-/m0/s1
InChIKeyOWIZLEMABGHRKD-RJYAGPCLSA-N
MW538.99 g/mol
LogP3.95
Rot. Bonds6

About 3-chloro-1-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-[(1S)-2-methylcyclopropyl]quinazolin-8-yl]pyrazole-4-carbonitrile

3-chloro-1-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-[(1S)-2-methylcyclopropyl]quinazolin-8-yl]pyrazole-4-carbonitrile (PubChem CID 177369001) has the molecular formula C26H25ClF2N8O and a molecular weight of 538.99 g/mol. Its IUPAC name is 3-chloro-1-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-[(1S)-2-methylcyclopropyl]quinazolin-8-yl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-1-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-[(1S)-2-methylcyclopropyl]quinazolin-8-yl]pyrazole-4-carbonitrile
PubChem CID177369001
Molecular FormulaC26H25ClF2N8O
Molecular Weight538.99 g/mol
Exact Mass538.18
IUPAC Name3-chloro-1-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-[(1S)-2-methylcyclopropyl]quinazolin-8-yl]pyrazole-4-carbonitrile
SMILESCC1C[C@@H]1c1ccc(-n2cc(C#N)c(Cl)n2)c2ncnc(N3CCN(C(=O)C(C#N)(CF)CF)C(C)C3)c12
InChIInChI=1S/C26H25ClF2N8O/c1-15-7-19(15)18-3-4-20(37-10-17(8-30)23(27)34-37)22-21(18)24(33-14-32-22)35-5-6-36(16(2)9-35)25(38)26(11-28,12-29)13-31/h3-4,10,14-16,19H,5-7,9,11-12H2,1-2H3/t15?,16?,19-/m0/s1
InChIKeyOWIZLEMABGHRKD-RJYAGPCLSA-N
XLogP3.95
TPSA114.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.99
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-chloro-1-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-(2-methylcyclopropyl)quinazolin-8-yl]pyrazole-4-carbonitrile
CID 177369020
3-[4-[(2S,5R)-4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-2,5-dimethylpiperazin-1-yl]-5-[(2S)-spiro[2.2]pentan-2-yl]quinazolin-8-yl]-1-methylpyrazole-5-carbonitrile
CID 177369133
2-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-(difluoromethoxymethyl)-5-methyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile;ethane
CID 176685131
CID 177369116
CID 177369116
CID 177369055
CID 177369055
CID 177369105
CID 177369105
tert-butyl (2R,5S)-4-[8-(4-cyanopyrazol-1-yl)-5-cyclopropylquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 177368984
4-[4-[(2S,5R)-4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-2-carbonitrile
CID 176685063
CID 177369048
CID 177369048
3-[4-[4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5-(5-fluoro-3-pyridinyl)quinazolin-8-yl]-1-methylpyrazole-5-carbonitrile;formonitrile
CID 177369076
tert-butyl 4-[7-(3-cyanophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 175580866
tert-butyl (2R)-4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 177125796

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-[(1S)-2-methylcyclopropyl]quinazolin-8-yl]pyrazole-4-carbonitrile?
The IUPAC name of 3-chloro-1-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-[(1S)-2-methylcyclopropyl]quinazolin-8-yl]pyrazole-4-carbonitrile (CID 177369001) is 3-chloro-1-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-[(1S)-2-methylcyclopropyl]quinazolin-8-yl]pyrazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-1-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-[(1S)-2-methylcyclopropyl]quinazolin-8-yl]pyrazole-4-carbonitrile?
The canonical SMILES for 3-chloro-1-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-[(1S)-2-methylcyclopropyl]quinazolin-8-yl]pyrazole-4-carbonitrile is CC1C[C@@H]1c1ccc(-n2cc(C#N)c(Cl)n2)c2ncnc(N3CCN(C(=O)C(C#N)(CF)CF)C(C)C3)c12.
What is the InChIKey of 3-chloro-1-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-[(1S)-2-methylcyclopropyl]quinazolin-8-yl]pyrazole-4-carbonitrile?
The InChIKey is OWIZLEMABGHRKD-RJYAGPCLSA-N. The full InChI is InChI=1S/C26H25ClF2N8O/c1-15-7-19(15)18-3-4-20(37-10-17(8-30)23(27)34-37)22-21(18)24(33-14-32-22)35-5-6-36(16(2)9-35)25(38)26(11-28,12-29)13-31/h3-4,10,14-16,19H,5-7,9,11-12H2,1-2H3/t15?,16?,19-/m0/s1.
What are the key properties of 3-chloro-1-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-[(1S)-2-methylcyclopropyl]quinazolin-8-yl]pyrazole-4-carbonitrile?
3-chloro-1-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-[(1S)-2-methylcyclopropyl]quinazolin-8-yl]pyrazole-4-carbonitrile has a molecular weight of 538.99 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-[(1S)-2-methylcyclopropyl]quinazolin-8-yl]pyrazole-4-carbonitrile is sourced from PubChem (CID 177369001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).