(3S,4S)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C13H12F3N5O2 — CID 138012263

IUPAC(3S,4S)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CN(C(=O)c2cn3cccnc3n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H12F3N5O2/c14-13(15,16)8-5-21(4-7(8)10(17)22)11(23)9-6-20-3-1-2-18-12(20)19-9/h1-3,6-8H,4-5H2,(H2,17,22)/t7-,8-/m1/s1
InChIKeyMSVXVIJEUWTMKX-HTQZYQBOSA-N
MW327.27 g/mol
LogP0.47
Rot. Bonds2

About (3S,4S)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 138012263) has the molecular formula C13H12F3N5O2 and a molecular weight of 327.27 g/mol. Its IUPAC name is (3S,4S)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID138012263
Molecular FormulaC13H12F3N5O2
Molecular Weight327.27 g/mol
Exact Mass327.09
IUPAC Name(3S,4S)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CN(C(=O)c2cn3cccnc3n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H12F3N5O2/c14-13(15,16)8-5-21(4-7(8)10(17)22)11(23)9-6-20-3-1-2-18-12(20)19-9/h1-3,6-8H,4-5H2,(H2,17,22)/t7-,8-/m1/s1
InChIKeyMSVXVIJEUWTMKX-HTQZYQBOSA-N
XLogP0.47
TPSA93.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 138012263) is (3S,4S)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is NC(=O)[C@@H]1CN(C(=O)c2cn3cccnc3n2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is MSVXVIJEUWTMKX-HTQZYQBOSA-N. The full InChI is InChI=1S/C13H12F3N5O2/c14-13(15,16)8-5-21(4-7(8)10(17)22)11(23)9-6-20-3-1-2-18-12(20)19-9/h1-3,6-8H,4-5H2,(H2,17,22)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 327.27 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 138012263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).