2-[(3S,4R)-4-[[[5-fluoro-6-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

C23H30F4N6O2 — CID 168678305

IUPAC2-[(3S,4R)-4-[[[5-fluoro-6-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCC(C)N(Cc1ccc(C(F)(F)F)cc1)c1ncnc(NC[C@H]2CCN(CC(N)=O)C[C@H]2O)c1F
InChIInChI=1S/C23H30F4N6O2/c1-14(2)33(10-15-3-5-17(6-4-15)23(25,26)27)22-20(24)21(30-13-31-22)29-9-16-7-8-32(11-18(16)34)12-19(28)35/h3-6,13-14,16,18,34H,7-12H2,1-2H3,(H2,28,35)(H,29,30,31)/t16-,18-/m1/s1
InChIKeyFJGJENIEJGJDJS-SJLPKXTDSA-N
MW498.53 g/mol
LogP2.63
Rot. Bonds9

About 2-[(3S,4R)-4-[[[5-fluoro-6-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

2-[(3S,4R)-4-[[[5-fluoro-6-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 168678305) has the molecular formula C23H30F4N6O2 and a molecular weight of 498.53 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[[[5-fluoro-6-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,4R)-4-[[[5-fluoro-6-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
PubChem CID168678305
Molecular FormulaC23H30F4N6O2
Molecular Weight498.53 g/mol
Exact Mass498.24
IUPAC Name2-[(3S,4R)-4-[[[5-fluoro-6-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCC(C)N(Cc1ccc(C(F)(F)F)cc1)c1ncnc(NC[C@H]2CCN(CC(N)=O)C[C@H]2O)c1F
InChIInChI=1S/C23H30F4N6O2/c1-14(2)33(10-15-3-5-17(6-4-15)23(25,26)27)22-20(24)21(30-13-31-22)29-9-16-7-8-32(11-18(16)34)12-19(28)35/h3-6,13-14,16,18,34H,7-12H2,1-2H3,(H2,28,35)(H,29,30,31)/t16-,18-/m1/s1
InChIKeyFJGJENIEJGJDJS-SJLPKXTDSA-N
XLogP2.63
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[[[5-fluoro-6-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The IUPAC name of 2-[(3S,4R)-4-[[[5-fluoro-6-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 168678305) is 2-[(3S,4R)-4-[[[5-fluoro-6-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.
What is the SMILES notation for 2-[(3S,4R)-4-[[[5-fluoro-6-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The canonical SMILES for 2-[(3S,4R)-4-[[[5-fluoro-6-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is CC(C)N(Cc1ccc(C(F)(F)F)cc1)c1ncnc(NC[C@H]2CCN(CC(N)=O)C[C@H]2O)c1F.
What is the InChIKey of 2-[(3S,4R)-4-[[[5-fluoro-6-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The InChIKey is FJGJENIEJGJDJS-SJLPKXTDSA-N. The full InChI is InChI=1S/C23H30F4N6O2/c1-14(2)33(10-15-3-5-17(6-4-15)23(25,26)27)22-20(24)21(30-13-31-22)29-9-16-7-8-32(11-18(16)34)12-19(28)35/h3-6,13-14,16,18,34H,7-12H2,1-2H3,(H2,28,35)(H,29,30,31)/t16-,18-/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[[[5-fluoro-6-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
2-[(3S,4R)-4-[[[5-fluoro-6-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 498.53 g/mol, XLogP of 2.63, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[[[5-fluoro-6-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 168678305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).