(3S,4S)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid

C13H17FN4O2 — CID 86283525

IUPAC(3S,4S)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
SMILESCNc1nc(N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)ncc1F
InChIInChI=1S/C13H17FN4O2/c1-15-11-10(14)4-16-13(17-11)18-5-8(7-2-3-7)9(6-18)12(19)20/h4,7-9H,2-3,5-6H2,1H3,(H,19,20)(H,15,16,17)/t8-,9+/m0/s1
InChIKeySYEGLTOUOCLGHU-DTWKUNHWSA-N
MW280.30 g/mol
LogP1.20
Rot. Bonds4

About (3S,4S)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 86283525) has the molecular formula C13H17FN4O2 and a molecular weight of 280.30 g/mol. Its IUPAC name is (3S,4S)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID86283525
Molecular FormulaC13H17FN4O2
Molecular Weight280.30 g/mol
Exact Mass280.13
IUPAC Name(3S,4S)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
SMILESCNc1nc(N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)ncc1F
InChIInChI=1S/C13H17FN4O2/c1-15-11-10(14)4-16-13(17-11)18-5-8(7-2-3-7)9(6-18)12(19)20/h4,7-9H,2-3,5-6H2,1H3,(H,19,20)(H,15,16,17)/t8-,9+/m0/s1
InChIKeySYEGLTOUOCLGHU-DTWKUNHWSA-N
XLogP1.20
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]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

Related Compounds

(3S*,4S*)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 70714520
(3S*,4S*)-4-cyclopropyl-1-{[2-(ethylamino)-5-pyrimidinyl]methyl}-3-pyrrolidinecarboxylic acid
CID 72931863
(3S*,4S*)-1-{6-[(2-hydroxyethyl)amino]-4-pyrimidinyl}-4-propyl-3-pyrrolidinecarboxylic acid
CID 72846552
(3S*,4S*)-4-cyclopropyl-1-(5-ethyl-2-methyl-4-pyrimidinyl)-3-pyrrolidinecarboxylic acid
CID 133111171
(3S*,4S*)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 133119913
(3R,4R)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-propylpyrrolidine-3-carboxylic acid
CID 164640878
(1S,2R)-2-(2-chloro-5-fluoro-pyrimidin-4-ylamino)cyclopentanecarboxylic acid
CID 57602700
(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid
CID 57602704
2-[1-(5-Fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoic acid
CID 135382638
3-[(5-Fluoro-2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 144401663
5-(4-Amino-5-fluoropyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid
CID 155277278
5-(4-Acetamido-5-fluoropyrimidin-2-yl)-5-azaspiro[2.5]octane-8-carboxylic acid
CID 155277290

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid (CID 86283525) is (3S,4S)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid is CNc1nc(N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)ncc1F.
What is the InChIKey of (3S,4S)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is SYEGLTOUOCLGHU-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H17FN4O2/c1-15-11-10(14)4-16-13(17-11)18-5-8(7-2-3-7)9(6-18)12(19)20/h4,7-9H,2-3,5-6H2,1H3,(H,19,20)(H,15,16,17)/t8-,9+/m0/s1.
What are the key properties of (3S,4S)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 280.30 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 86283525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).