(3S,4S)-1-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H12F3N5O3 — CID 120951460

IUPAC(3S,4S)-1-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccnc2nc(C(=O)N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)nn12
InChIInChI=1S/C13H12F3N5O3/c1-6-2-3-17-12-18-9(19-21(6)12)10(22)20-4-7(11(23)24)8(5-20)13(14,15)16/h2-3,7-8H,4-5H2,1H3,(H,23,24)/t7-,8-/m1/s1
InChIKeyDNYSDLKMFIMJHB-HTQZYQBOSA-N
MW343.27 g/mol
LogP0.77
Rot. Bonds2

About (3S,4S)-1-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951460) has the molecular formula C13H12F3N5O3 and a molecular weight of 343.27 g/mol. Its IUPAC name is (3S,4S)-1-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951460
Molecular FormulaC13H12F3N5O3
Molecular Weight343.27 g/mol
Exact Mass343.09
IUPAC Name(3S,4S)-1-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccnc2nc(C(=O)N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)nn12
InChIInChI=1S/C13H12F3N5O3/c1-6-2-3-17-12-18-9(19-21(6)12)10(22)20-4-7(11(23)24)8(5-20)13(14,15)16/h2-3,7-8H,4-5H2,1H3,(H,23,24)/t7-,8-/m1/s1
InChIKeyDNYSDLKMFIMJHB-HTQZYQBOSA-N
XLogP0.77
TPSA100.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951460) is (3S,4S)-1-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1ccnc2nc(C(=O)N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)nn12.
What is the InChIKey of (3S,4S)-1-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DNYSDLKMFIMJHB-HTQZYQBOSA-N. The full InChI is InChI=1S/C13H12F3N5O3/c1-6-2-3-17-12-18-9(19-21(6)12)10(22)20-4-7(11(23)24)8(5-20)13(14,15)16/h2-3,7-8H,4-5H2,1H3,(H,23,24)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 343.27 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).