(3S)-N-[5-[(2,4-dioxoquinazolin-1-yl)methyl]-2-fluoro-3-pyridinyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

C21H19F4N5O3 — CID 132576436

IUPAC(3S)-N-[5-[(2,4-dioxoquinazolin-1-yl)methyl]-2-fluoro-3-pyridinyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1F)[C@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C21H19F4N5O3/c22-17-15(27-18(31)13-5-6-29(10-13)11-21(23,24)25)7-12(8-26-17)9-30-16-4-2-1-3-14(16)19(32)28-20(30)33/h1-4,7-8,13H,5-6,9-11H2,(H,27,31)(H,28,32,33)/t13-/m0/s1
InChIKeyJZKVDRXHUJSBJE-ZDUSSCGKSA-N
MW465.41 g/mol
LogP2.09
Rot. Bonds5

About (3S)-N-[5-[(2,4-dioxoquinazolin-1-yl)methyl]-2-fluoro-3-pyridinyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

(3S)-N-[5-[(2,4-dioxoquinazolin-1-yl)methyl]-2-fluoro-3-pyridinyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 132576436) has the molecular formula C21H19F4N5O3 and a molecular weight of 465.41 g/mol. Its IUPAC name is (3S)-N-[5-[(2,4-dioxoquinazolin-1-yl)methyl]-2-fluoro-3-pyridinyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[5-[(2,4-dioxoquinazolin-1-yl)methyl]-2-fluoro-3-pyridinyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID132576436
Molecular FormulaC21H19F4N5O3
Molecular Weight465.41 g/mol
Exact Mass465.14
IUPAC Name(3S)-N-[5-[(2,4-dioxoquinazolin-1-yl)methyl]-2-fluoro-3-pyridinyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1F)[C@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C21H19F4N5O3/c22-17-15(27-18(31)13-5-6-29(10-13)11-21(23,24)25)7-12(8-26-17)9-30-16-4-2-1-3-14(16)19(32)28-20(30)33/h1-4,7-8,13H,5-6,9-11H2,(H,27,31)(H,28,32,33)/t13-/m0/s1
InChIKeyJZKVDRXHUJSBJE-ZDUSSCGKSA-N
XLogP2.09
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-[(2,4-dioxoquinazolin-1-yl)methyl]-2-fluoro-3-pyridinyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[5-[(2,4-dioxoquinazolin-1-yl)methyl]-2-fluoro-3-pyridinyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 132576436) is (3S)-N-[5-[(2,4-dioxoquinazolin-1-yl)methyl]-2-fluoro-3-pyridinyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[5-[(2,4-dioxoquinazolin-1-yl)methyl]-2-fluoro-3-pyridinyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[5-[(2,4-dioxoquinazolin-1-yl)methyl]-2-fluoro-3-pyridinyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1F)[C@H]1CCN(CC(F)(F)F)C1.
What is the InChIKey of (3S)-N-[5-[(2,4-dioxoquinazolin-1-yl)methyl]-2-fluoro-3-pyridinyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is JZKVDRXHUJSBJE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19F4N5O3/c22-17-15(27-18(31)13-5-6-29(10-13)11-21(23,24)25)7-12(8-26-17)9-30-16-4-2-1-3-14(16)19(32)28-20(30)33/h1-4,7-8,13H,5-6,9-11H2,(H,27,31)(H,28,32,33)/t13-/m0/s1.
What are the key properties of (3S)-N-[5-[(2,4-dioxoquinazolin-1-yl)methyl]-2-fluoro-3-pyridinyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
(3S)-N-[5-[(2,4-dioxoquinazolin-1-yl)methyl]-2-fluoro-3-pyridinyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 465.41 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-[(2,4-dioxoquinazolin-1-yl)methyl]-2-fluoro-3-pyridinyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 132576436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).