(4S)-4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]azepan-4-ol

C16H24F3N5O — CID 95721267

IUPAC(4S)-4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]azepan-4-ol
SMILESO[C@@]1(CNc2cc(C(F)(F)F)nc(N3CCCC3)n2)CCCNCC1
InChIInChI=1S/C16H24F3N5O/c17-16(18,19)12-10-13(23-14(22-12)24-8-1-2-9-24)21-11-15(25)4-3-6-20-7-5-15/h10,20,25H,1-9,11H2,(H,21,22,23)/t15-/m0/s1
InChIKeyVWMRFOSHXAARPD-HNNXBMFYSA-N
MW359.40 g/mol
LogP2.01
Rot. Bonds4

About (4S)-4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]azepan-4-ol

(4S)-4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]azepan-4-ol (PubChem CID 95721267) has the molecular formula C16H24F3N5O and a molecular weight of 359.40 g/mol. Its IUPAC name is (4S)-4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]azepan-4-ol.

Molecular Properties

Compound Name(4S)-4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]azepan-4-ol
PubChem CID95721267
Molecular FormulaC16H24F3N5O
Molecular Weight359.40 g/mol
Exact Mass359.19
IUPAC Name(4S)-4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]azepan-4-ol
SMILESO[C@@]1(CNc2cc(C(F)(F)F)nc(N3CCCC3)n2)CCCNCC1
InChIInChI=1S/C16H24F3N5O/c17-16(18,19)12-10-13(23-14(22-12)24-8-1-2-9-24)21-11-15(25)4-3-6-20-7-5-15/h10,20,25H,1-9,11H2,(H,21,22,23)/t15-/m0/s1
InChIKeyVWMRFOSHXAARPD-HNNXBMFYSA-N
XLogP2.01
TPSA73.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4S)-4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]azepan-4-ol 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 (4S)-4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]azepan-4-ol?
The IUPAC name of (4S)-4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]azepan-4-ol (CID 95721267) is (4S)-4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]azepan-4-ol.
What is the SMILES notation for (4S)-4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]azepan-4-ol?
The canonical SMILES for (4S)-4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]azepan-4-ol is O[C@@]1(CNc2cc(C(F)(F)F)nc(N3CCCC3)n2)CCCNCC1.
What is the InChIKey of (4S)-4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]azepan-4-ol?
The InChIKey is VWMRFOSHXAARPD-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H24F3N5O/c17-16(18,19)12-10-13(23-14(22-12)24-8-1-2-9-24)21-11-15(25)4-3-6-20-7-5-15/h10,20,25H,1-9,11H2,(H,21,22,23)/t15-/m0/s1.
What are the key properties of (4S)-4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]azepan-4-ol?
(4S)-4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]azepan-4-ol has a molecular weight of 359.40 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]azepan-4-ol is sourced from PubChem (CID 95721267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).