(6S)-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid

C17H16F3N3O3 — CID 171655053

IUPAC(6S)-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
SMILESCc1cc(CNc2cnc3n(c2=O)[C@H](C(=O)O)CC3)cc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N3O3/c1-9-4-10(6-11(5-9)17(18,19)20)7-21-12-8-22-14-3-2-13(16(25)26)23(14)15(12)24/h4-6,8,13,21H,2-3,7H2,1H3,(H,25,26)/t13-/m0/s1
InChIKeyHFZVGMQEVSYLNQ-ZDUSSCGKSA-N
MW367.33 g/mol
LogP2.75
Rot. Bonds4

About (6S)-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid

(6S)-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (PubChem CID 171655053) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is (6S)-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
PubChem CID171655053
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name(6S)-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
SMILESCc1cc(CNc2cnc3n(c2=O)[C@H](C(=O)O)CC3)cc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N3O3/c1-9-4-10(6-11(5-9)17(18,19)20)7-21-12-8-22-14-3-2-13(16(25)26)23(14)15(12)24/h4-6,8,13,21H,2-3,7H2,1H3,(H,25,26)/t13-/m0/s1
InChIKeyHFZVGMQEVSYLNQ-ZDUSSCGKSA-N
XLogP2.75
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
The IUPAC name of (6S)-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (CID 171655053) is (6S)-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for (6S)-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for (6S)-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid is Cc1cc(CNc2cnc3n(c2=O)[C@H](C(=O)O)CC3)cc(C(F)(F)F)c1.
What is the InChIKey of (6S)-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
The InChIKey is HFZVGMQEVSYLNQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c1-9-4-10(6-11(5-9)17(18,19)20)7-21-12-8-22-14-3-2-13(16(25)26)23(14)15(12)24/h4-6,8,13,21H,2-3,7H2,1H3,(H,25,26)/t13-/m0/s1.
What are the key properties of (6S)-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
(6S)-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid has a molecular weight of 367.33 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 171655053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).