1-[(2S)-1-[6-(pyridin-3-ylmethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one

C26H25F6N5O — CID 149247810

IUPAC1-[(2S)-1-[6-(pyridin-3-ylmethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESO=C(CCCc1ccc(C(F)(F)F)cc1)[C@@H]1CCCN1c1cc(NCc2cccnc2)nc(C(F)(F)F)n1
InChIInChI=1S/C26H25F6N5O/c27-25(28,29)19-10-8-17(9-11-19)4-1-7-21(38)20-6-3-13-37(20)23-14-22(35-24(36-23)26(30,31)32)34-16-18-5-2-12-33-15-18/h2,5,8-12,14-15,20H,1,3-4,6-7,13,16H2,(H,34,35,36)/t20-/m0/s1
InChIKeyXNLJFHCCUXFHPW-FQEVSTJZSA-N
MW537.51 g/mol
LogP6.08
Rot. Bonds9

About 1-[(2S)-1-[6-(pyridin-3-ylmethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one

1-[(2S)-1-[6-(pyridin-3-ylmethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 149247810) has the molecular formula C26H25F6N5O and a molecular weight of 537.51 g/mol. Its IUPAC name is 1-[(2S)-1-[6-(pyridin-3-ylmethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name1-[(2S)-1-[6-(pyridin-3-ylmethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one
PubChem CID149247810
Molecular FormulaC26H25F6N5O
Molecular Weight537.51 g/mol
Exact Mass537.20
IUPAC Name1-[(2S)-1-[6-(pyridin-3-ylmethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESO=C(CCCc1ccc(C(F)(F)F)cc1)[C@@H]1CCCN1c1cc(NCc2cccnc2)nc(C(F)(F)F)n1
InChIInChI=1S/C26H25F6N5O/c27-25(28,29)19-10-8-17(9-11-19)4-1-7-21(38)20-6-3-13-37(20)23-14-22(35-24(36-23)26(30,31)32)34-16-18-5-2-12-33-15-18/h2,5,8-12,14-15,20H,1,3-4,6-7,13,16H2,(H,34,35,36)/t20-/m0/s1
InChIKeyXNLJFHCCUXFHPW-FQEVSTJZSA-N
XLogP6.08
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.51
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2S)-1-[6-(pyridin-3-ylmethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-6-amino-22-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,8,17,19,25-pentazatricyclo[16.5.2.021,24]pentacosa-18,20,22,24-tetraen-7-one
CID 134150279
N-(bis(4-fluorophenyl)methyl)-2-(1-((1-(5-(trifluoromethyl)pyridin-2-yl)-1H-pyrrol-3-yl)methyl)piperidin-4-yl)acetamide
CID 11505089
1-[2-(1H-imidazol-1-yl)-4-pyrimidinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-2-piperidineacetamide
CID 16116294
3-{[(1R)-1-Phenylethyl]amino}-4-{[2-(pyrimidin-4-ylamino)pyridin-4-yl]amino}cyclobut-3-ene-1,2-dione
CID 44574422
[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-pyrrolidin-1-ylmethanone
CID 58072956
N-(1-(2-(4-(difluoromethyl)phenyl)-2,2-difluoroethyl)piperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118938565
3-Phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrol-1-ylpropan-1-one
CID 5307560
N-(bis(4-fluorophenyl)methyl)-2-(4-((1-(5-(trifluoromethyl)pyridin-2-yl)-1H-pyrrol-3-yl)methyl)piperazin-1-yl)acetamide
CID 45267385
(5S)-5-amino-19-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7,14,16,22-pentazatricyclo[13.5.2.018,21]docosa-15,17,19,21-tetraen-6-one
CID 134149641
(1S,2S,3R,4R)-3-[[5-(3-fluorophenyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 166633112
3-{[(1R)-1-Phenylethyl]amino}-4-{[2-(pyrimidin-2-ylamino)pyridin-4-yl]amino}cyclobut-3-ene-1,2-dione
CID 44574424
4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide
CID 57750351

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[6-(pyridin-3-ylmethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 1-[(2S)-1-[6-(pyridin-3-ylmethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one (CID 149247810) is 1-[(2S)-1-[6-(pyridin-3-ylmethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 1-[(2S)-1-[6-(pyridin-3-ylmethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 1-[(2S)-1-[6-(pyridin-3-ylmethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one is O=C(CCCc1ccc(C(F)(F)F)cc1)[C@@H]1CCCN1c1cc(NCc2cccnc2)nc(C(F)(F)F)n1.
What is the InChIKey of 1-[(2S)-1-[6-(pyridin-3-ylmethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is XNLJFHCCUXFHPW-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25F6N5O/c27-25(28,29)19-10-8-17(9-11-19)4-1-7-21(38)20-6-3-13-37(20)23-14-22(35-24(36-23)26(30,31)32)34-16-18-5-2-12-33-15-18/h2,5,8-12,14-15,20H,1,3-4,6-7,13,16H2,(H,34,35,36)/t20-/m0/s1.
What are the key properties of 1-[(2S)-1-[6-(pyridin-3-ylmethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one?
1-[(2S)-1-[6-(pyridin-3-ylmethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 537.51 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[6-(pyridin-3-ylmethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 149247810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).