4-pyrimidin-2-yl-3-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile

C25H21F3N6O — CID 71602477

IUPAC4-pyrimidin-2-yl-3-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile
SMILESN#Cc1ccc(-c2ncccn2)c(C(=O)N2CC3(CC3)C[C@H]2CNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C25H21F3N6O/c26-25(27,28)17-3-5-21(32-13-17)33-14-18-11-24(6-7-24)15-34(18)23(35)20-10-16(12-29)2-4-19(20)22-30-8-1-9-31-22/h1-5,8-10,13,18H,6-7,11,14-15H2,(H,32,33)/t18-/m0/s1
InChIKeyISGCVHHKOYAIDM-SFHVURJKSA-N
MW478.48 g/mol
LogP4.54
Rot. Bonds5

About 4-pyrimidin-2-yl-3-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile

4-pyrimidin-2-yl-3-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile (PubChem CID 71602477) has the molecular formula C25H21F3N6O and a molecular weight of 478.48 g/mol. Its IUPAC name is 4-pyrimidin-2-yl-3-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-pyrimidin-2-yl-3-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile
PubChem CID71602477
Molecular FormulaC25H21F3N6O
Molecular Weight478.48 g/mol
Exact Mass478.17
IUPAC Name4-pyrimidin-2-yl-3-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile
SMILESN#Cc1ccc(-c2ncccn2)c(C(=O)N2CC3(CC3)C[C@H]2CNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C25H21F3N6O/c26-25(27,28)17-3-5-21(32-13-17)33-14-18-11-24(6-7-24)15-34(18)23(35)20-10-16(12-29)2-4-19(20)22-30-8-1-9-31-22/h1-5,8-10,13,18H,6-7,11,14-15H2,(H,32,33)/t18-/m0/s1
InChIKeyISGCVHHKOYAIDM-SFHVURJKSA-N
XLogP4.54
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-pyrimidin-2-yl-3-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile with MolForge

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Related Compounds

Bafetinib
CID 11387605
4-Pyrimidinecarboxamide,2-amino-6-(3-cyanophenyl)-n-(2-pyridinylmethyl)-
CID 11427490
Lyn-IN-1
CID 24853523
AP-24226
CID 25210550
4-Pyrimidinecarboxamide,2-amino-6-(3-cyanophenyl)-n-[(3-methyl-2-pyridinyl)methyl]-
CID 44520969
3-cyano-N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 118977746
4-[6-benzyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 57382738
6-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide
CID 118341756
Pyrimidine-4-carboxamide, 83
CID 44520955
Pyrimidine-4-carboxamide, 84
CID 44520968
N-[(1S,2S)-2-Methyl-2-{[5-(trifluoromethyl)pyrazin-2-yl]amino}cyclopentyl]-2-(pyrimidin-2-yl)benzamide
CID 118308140
N-(2-pyridin-3-ylpyrimidin-4-yl)-3,5-bis(trifluoromethyl)benzamide
CID 1488499

Frequently Asked Questions

What is the IUPAC name of 4-pyrimidin-2-yl-3-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile?
The IUPAC name of 4-pyrimidin-2-yl-3-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile (CID 71602477) is 4-pyrimidin-2-yl-3-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile.
What is the SMILES notation for 4-pyrimidin-2-yl-3-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile?
The canonical SMILES for 4-pyrimidin-2-yl-3-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile is N#Cc1ccc(-c2ncccn2)c(C(=O)N2CC3(CC3)C[C@H]2CNc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of 4-pyrimidin-2-yl-3-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile?
The InChIKey is ISGCVHHKOYAIDM-SFHVURJKSA-N. The full InChI is InChI=1S/C25H21F3N6O/c26-25(27,28)17-3-5-21(32-13-17)33-14-18-11-24(6-7-24)15-34(18)23(35)20-10-16(12-29)2-4-19(20)22-30-8-1-9-31-22/h1-5,8-10,13,18H,6-7,11,14-15H2,(H,32,33)/t18-/m0/s1.
What are the key properties of 4-pyrimidin-2-yl-3-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile?
4-pyrimidin-2-yl-3-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile has a molecular weight of 478.48 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrimidin-2-yl-3-[(6S)-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile is sourced from PubChem (CID 71602477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).