(3,3-difluoropyrrolidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone

C16H17F5N4O2 — CID 58168804

IUPAC(3,3-difluoropyrrolidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(N[C@@H]2C[C@@H]3CC[C@H]2O3)nc1C(F)(F)F)N1CCC(F)(F)C1
InChIInChI=1S/C16H17F5N4O2/c17-15(18)3-4-25(7-15)13(26)9-6-22-14(24-12(9)16(19,20)21)23-10-5-8-1-2-11(10)27-8/h6,8,10-11H,1-5,7H2,(H,22,23,24)/t8-,10+,11+/m0/s1
InChIKeyJJBVUGZHDCQQOY-JMJZKYOTSA-N
MW392.33 g/mol
LogP2.71
Rot. Bonds3

About (3,3-difluoropyrrolidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone

(3,3-difluoropyrrolidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone (PubChem CID 58168804) has the molecular formula C16H17F5N4O2 and a molecular weight of 392.33 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
PubChem CID58168804
Molecular FormulaC16H17F5N4O2
Molecular Weight392.33 g/mol
Exact Mass392.13
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(N[C@@H]2C[C@@H]3CC[C@H]2O3)nc1C(F)(F)F)N1CCC(F)(F)C1
InChIInChI=1S/C16H17F5N4O2/c17-15(18)3-4-25(7-15)13(26)9-6-22-14(24-12(9)16(19,20)21)23-10-5-8-1-2-11(10)27-8/h6,8,10-11H,1-5,7H2,(H,22,23,24)/t8-,10+,11+/m0/s1
InChIKeyJJBVUGZHDCQQOY-JMJZKYOTSA-N
XLogP2.71
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3,3-difluoropyrrolidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-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 (3,3-difluoropyrrolidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone (CID 58168804) is (3,3-difluoropyrrolidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone is O=C(c1cnc(N[C@@H]2C[C@@H]3CC[C@H]2O3)nc1C(F)(F)F)N1CCC(F)(F)C1.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone?
The InChIKey is JJBVUGZHDCQQOY-JMJZKYOTSA-N. The full InChI is InChI=1S/C16H17F5N4O2/c17-15(18)3-4-25(7-15)13(26)9-6-22-14(24-12(9)16(19,20)21)23-10-5-8-1-2-11(10)27-8/h6,8,10-11H,1-5,7H2,(H,22,23,24)/t8-,10+,11+/m0/s1.
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone has a molecular weight of 392.33 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 58168804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).