(3S,4S)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H17F3N4O2 — CID 122064028

IUPAC(3S,4S)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2cc(NCC3CC3)ncn2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H17F3N4O2/c15-14(16,17)10-6-21(5-9(10)13(22)23)12-3-11(19-7-20-12)18-4-8-1-2-8/h3,7-10H,1-2,4-6H2,(H,22,23)(H,18,19,20)/t9-,10-/m1/s1
InChIKeyXDCWPZFQUKPWJE-NXEZZACHSA-N
MW330.31 g/mol
LogP2.00
Rot. Bonds5

About (3S,4S)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122064028) has the molecular formula C14H17F3N4O2 and a molecular weight of 330.31 g/mol. Its IUPAC name is (3S,4S)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122064028
Molecular FormulaC14H17F3N4O2
Molecular Weight330.31 g/mol
Exact Mass330.13
IUPAC Name(3S,4S)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2cc(NCC3CC3)ncn2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H17F3N4O2/c15-14(16,17)10-6-21(5-9(10)13(22)23)12-3-11(19-7-20-12)18-4-8-1-2-8/h3,7-10H,1-2,4-6H2,(H,22,23)(H,18,19,20)/t9-,10-/m1/s1
InChIKeyXDCWPZFQUKPWJE-NXEZZACHSA-N
XLogP2.00
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid 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 (3S,4S)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122064028) is (3S,4S)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(c2cc(NCC3CC3)ncn2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XDCWPZFQUKPWJE-NXEZZACHSA-N. The full InChI is InChI=1S/C14H17F3N4O2/c15-14(16,17)10-6-21(5-9(10)13(22)23)12-3-11(19-7-20-12)18-4-8-1-2-8/h3,7-10H,1-2,4-6H2,(H,22,23)(H,18,19,20)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 330.31 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122064028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).