2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-2-methylpropanamide

C25H32F4N6O2 — CID 156511730

IUPAC2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-2-methylpropanamide
SMILESCC(C)(C(N)=O)N1CC[C@@H](CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)[C@H](O)C1
InChIInChI=1S/C25H32F4N6O2/c1-24(2,23(30)37)34-10-9-16(19(36)13-34)11-31-21-20(26)22(33-14-32-21)35(18-7-8-18)12-15-3-5-17(6-4-15)25(27,28)29/h3-6,14,16,18-19,36H,7-13H2,1-2H3,(H2,30,37)(H,31,32,33)/t16-,19+/m0/s1
InChIKeyOFFABRMHSRUIPU-QFBILLFUSA-N
MW524.56 g/mol
LogP3.16
Rot. Bonds9

About 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-2-methylpropanamide

2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-2-methylpropanamide (PubChem CID 156511730) has the molecular formula C25H32F4N6O2 and a molecular weight of 524.56 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-2-methylpropanamide
PubChem CID156511730
Molecular FormulaC25H32F4N6O2
Molecular Weight524.56 g/mol
Exact Mass524.25
IUPAC Name2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-2-methylpropanamide
SMILESCC(C)(C(N)=O)N1CC[C@@H](CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)[C@H](O)C1
InChIInChI=1S/C25H32F4N6O2/c1-24(2,23(30)37)34-10-9-16(19(36)13-34)11-31-21-20(26)22(33-14-32-21)35(18-7-8-18)12-15-3-5-17(6-4-15)25(27,28)29/h3-6,14,16,18-19,36H,7-13H2,1-2H3,(H2,30,37)(H,31,32,33)/t16-,19+/m0/s1
InChIKeyOFFABRMHSRUIPU-QFBILLFUSA-N
XLogP3.16
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.56
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-2-methylpropanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-2-methylpropanamide?
The IUPAC name of 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-2-methylpropanamide (CID 156511730) is 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-2-methylpropanamide?
The canonical SMILES for 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-2-methylpropanamide is CC(C)(C(N)=O)N1CC[C@@H](CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)[C@H](O)C1.
What is the InChIKey of 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-2-methylpropanamide?
The InChIKey is OFFABRMHSRUIPU-QFBILLFUSA-N. The full InChI is InChI=1S/C25H32F4N6O2/c1-24(2,23(30)37)34-10-9-16(19(36)13-34)11-31-21-20(26)22(33-14-32-21)35(18-7-8-18)12-15-3-5-17(6-4-15)25(27,28)29/h3-6,14,16,18-19,36H,7-13H2,1-2H3,(H2,30,37)(H,31,32,33)/t16-,19+/m0/s1.
What are the key properties of 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-2-methylpropanamide?
2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-2-methylpropanamide has a molecular weight of 524.56 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-2-methylpropanamide is sourced from PubChem (CID 156511730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).