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

C29H30F2N8O — CID 177369133

IUPAC3-[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
SMILESC[C@@H]1CN(c2ncnc3c(-c4cc(C#N)n(C)n4)ccc([C@H]4CC45CC5)c23)[C@@H](C)CN1C(=O)C(C#N)(CF)CF
InChIInChI=1S/C29H30F2N8O/c1-17-12-39(27(40)29(13-30,14-31)15-33)18(2)11-38(17)26-24-20(22-9-28(22)6-7-28)4-5-21(25(24)34-16-35-26)23-8-19(10-32)37(3)36-23/h4-5,8,16-18,22H,6-7,9,11-14H2,1-3H3/t17-,18+,22+/m0/s1
InChIKeyPABNUUFWDOTYON-NJNPRVFISA-N
MW544.61 g/mol
LogP4.04
Rot. Bonds6

About 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

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 (PubChem CID 177369133) has the molecular formula C29H30F2N8O and a molecular weight of 544.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID177369133
Molecular FormulaC29H30F2N8O
Molecular Weight544.61 g/mol
Exact Mass544.25
IUPAC Name3-[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
SMILESC[C@@H]1CN(c2ncnc3c(-c4cc(C#N)n(C)n4)ccc([C@H]4CC45CC5)c23)[C@@H](C)CN1C(=O)C(C#N)(CF)CF
InChIInChI=1S/C29H30F2N8O/c1-17-12-39(27(40)29(13-30,14-31)15-33)18(2)11-38(17)26-24-20(22-9-28(22)6-7-28)4-5-21(25(24)34-16-35-26)23-8-19(10-32)37(3)36-23/h4-5,8,16-18,22H,6-7,9,11-14H2,1-3H3/t17-,18+,22+/m0/s1
InChIKeyPABNUUFWDOTYON-NJNPRVFISA-N
XLogP4.04
TPSA114.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

tert-butyl (2R)-4-[8-(5-cyano-1-methylpyrazol-3-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;cyclopropanecarbonitrile
CID 177369134
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
3-[4-[4-(cyclobutanecarbonyl)-3-methylpiperazin-1-yl]-5-(5-fluoro-3-pyridinyl)quinazolin-8-yl]-1-methylpyrazole-5-carbonitrile;formonitrile
CID 177369076
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-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
2-[4-[4-(2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]pyridine-4-carbonitrile
CID 176685084
2-[4-[(5S)-4-(2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
CID 176685038
6-[4-[(2S,5R)-4-(2-cyano-3-methoxy-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridazine-4-carbonitrile
CID 176685290
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
2-[4-[(2R,5S)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
CID 176685177
6-[4-[(2S,5R)-4-(2-cyclopropyl-2,2-difluoroacetyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyrimidine-4-carbonitrile
CID 176685215

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN(c2ncnc3c(-c4cc(C#N)n(C)n4)ccc([C@H]4CC45CC5)c23)[C@@H](C)CN1C(=O)C(C#N)(CF)CF.
What is the InChIKey of 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?
The InChIKey is PABNUUFWDOTYON-NJNPRVFISA-N. The full InChI is InChI=1S/C29H30F2N8O/c1-17-12-39(27(40)29(13-30,14-31)15-33)18(2)11-38(17)26-24-20(22-9-28(22)6-7-28)4-5-21(25(24)34-16-35-26)23-8-19(10-32)37(3)36-23/h4-5,8,16-18,22H,6-7,9,11-14H2,1-3H3/t17-,18+,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 544.61 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177369133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).