[(1S,3R)-1-(2-hydroxypropan-2-yl)-3-[[(3S,4S)-3-methyloxan-4-yl]amino]cyclopentyl]-[(1S,4S)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C25H36F3N5O3 — CID 163731435

IUPAC[(1S,3R)-1-(2-hydroxypropan-2-yl)-3-[[(3S,4S)-3-methyloxan-4-yl]amino]cyclopentyl]-[(1S,4S)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESC[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2C[C@@H]3C[C@H]2CN3c2ccnc(C(F)(F)F)n2)(C(C)(C)O)C1
InChIInChI=1S/C25H36F3N5O3/c1-15-14-36-9-6-19(15)30-16-4-7-24(11-16,23(2,3)35)22(34)33-13-17-10-18(33)12-32(17)20-5-8-29-21(31-20)25(26,27)28/h5,8,15-19,30,35H,4,6-7,9-14H2,1-3H3/t15-,16-,17+,18+,19+,24-/m1/s1
InChIKeyKZWTVSPHZPRNRJ-SKZKBGNNSA-N
MW511.59 g/mol
LogP2.61
Rot. Bonds5

About [(1S,3R)-1-(2-hydroxypropan-2-yl)-3-[[(3S,4S)-3-methyloxan-4-yl]amino]cyclopentyl]-[(1S,4S)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

[(1S,3R)-1-(2-hydroxypropan-2-yl)-3-[[(3S,4S)-3-methyloxan-4-yl]amino]cyclopentyl]-[(1S,4S)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 163731435) has the molecular formula C25H36F3N5O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is [(1S,3R)-1-(2-hydroxypropan-2-yl)-3-[[(3S,4S)-3-methyloxan-4-yl]amino]cyclopentyl]-[(1S,4S)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-1-(2-hydroxypropan-2-yl)-3-[[(3S,4S)-3-methyloxan-4-yl]amino]cyclopentyl]-[(1S,4S)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID163731435
Molecular FormulaC25H36F3N5O3
Molecular Weight511.59 g/mol
Exact Mass511.28
IUPAC Name[(1S,3R)-1-(2-hydroxypropan-2-yl)-3-[[(3S,4S)-3-methyloxan-4-yl]amino]cyclopentyl]-[(1S,4S)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESC[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2C[C@@H]3C[C@H]2CN3c2ccnc(C(F)(F)F)n2)(C(C)(C)O)C1
InChIInChI=1S/C25H36F3N5O3/c1-15-14-36-9-6-19(15)30-16-4-7-24(11-16,23(2,3)35)22(34)33-13-17-10-18(33)12-32(17)20-5-8-29-21(31-20)25(26,27)28/h5,8,15-19,30,35H,4,6-7,9-14H2,1-3H3/t15-,16-,17+,18+,19+,24-/m1/s1
InChIKeyKZWTVSPHZPRNRJ-SKZKBGNNSA-N
XLogP2.61
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,3R)-1-(2-hydroxypropan-2-yl)-3-[[(3S,4S)-3-methyloxan-4-yl]amino]cyclopentyl]-[(1S,4S)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone 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 [(1S,3R)-1-(2-hydroxypropan-2-yl)-3-[[(3S,4S)-3-methyloxan-4-yl]amino]cyclopentyl]-[(1S,4S)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [(1S,3R)-1-(2-hydroxypropan-2-yl)-3-[[(3S,4S)-3-methyloxan-4-yl]amino]cyclopentyl]-[(1S,4S)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 163731435) is [(1S,3R)-1-(2-hydroxypropan-2-yl)-3-[[(3S,4S)-3-methyloxan-4-yl]amino]cyclopentyl]-[(1S,4S)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [(1S,3R)-1-(2-hydroxypropan-2-yl)-3-[[(3S,4S)-3-methyloxan-4-yl]amino]cyclopentyl]-[(1S,4S)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [(1S,3R)-1-(2-hydroxypropan-2-yl)-3-[[(3S,4S)-3-methyloxan-4-yl]amino]cyclopentyl]-[(1S,4S)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is C[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2C[C@@H]3C[C@H]2CN3c2ccnc(C(F)(F)F)n2)(C(C)(C)O)C1.
What is the InChIKey of [(1S,3R)-1-(2-hydroxypropan-2-yl)-3-[[(3S,4S)-3-methyloxan-4-yl]amino]cyclopentyl]-[(1S,4S)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is KZWTVSPHZPRNRJ-SKZKBGNNSA-N. The full InChI is InChI=1S/C25H36F3N5O3/c1-15-14-36-9-6-19(15)30-16-4-7-24(11-16,23(2,3)35)22(34)33-13-17-10-18(33)12-32(17)20-5-8-29-21(31-20)25(26,27)28/h5,8,15-19,30,35H,4,6-7,9-14H2,1-3H3/t15-,16-,17+,18+,19+,24-/m1/s1.
What are the key properties of [(1S,3R)-1-(2-hydroxypropan-2-yl)-3-[[(3S,4S)-3-methyloxan-4-yl]amino]cyclopentyl]-[(1S,4S)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
[(1S,3R)-1-(2-hydroxypropan-2-yl)-3-[[(3S,4S)-3-methyloxan-4-yl]amino]cyclopentyl]-[(1S,4S)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 511.59 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-1-(2-hydroxypropan-2-yl)-3-[[(3S,4S)-3-methyloxan-4-yl]amino]cyclopentyl]-[(1S,4S)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 163731435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).