(3S)-1-(5-pyrimidin-5-yl-1H-pyrrole-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide

C20H16F3N5O2 — CID 163269580

IUPAC(3S)-1-(5-pyrimidin-5-yl-1H-pyrrole-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)[C@H]1CCN(C(=O)c2ccc(-c3cncnc3)[nH]2)C1
InChIInChI=1S/C20H16F3N5O2/c21-14-5-13(6-15(22)18(14)23)26-19(29)11-3-4-28(9-11)20(30)17-2-1-16(27-17)12-7-24-10-25-8-12/h1-2,5-8,10-11,27H,3-4,9H2,(H,26,29)/t11-/m0/s1
InChIKeyKYRVCMGSUPFWDV-NSHDSACASA-N
MW415.38 g/mol
LogP2.99
Rot. Bonds4

About (3S)-1-(5-pyrimidin-5-yl-1H-pyrrole-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide

(3S)-1-(5-pyrimidin-5-yl-1H-pyrrole-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide (PubChem CID 163269580) has the molecular formula C20H16F3N5O2 and a molecular weight of 415.38 g/mol. Its IUPAC name is (3S)-1-(5-pyrimidin-5-yl-1H-pyrrole-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(5-pyrimidin-5-yl-1H-pyrrole-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
PubChem CID163269580
Molecular FormulaC20H16F3N5O2
Molecular Weight415.38 g/mol
Exact Mass415.13
IUPAC Name(3S)-1-(5-pyrimidin-5-yl-1H-pyrrole-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)[C@H]1CCN(C(=O)c2ccc(-c3cncnc3)[nH]2)C1
InChIInChI=1S/C20H16F3N5O2/c21-14-5-13(6-15(22)18(14)23)26-19(29)11-3-4-28(9-11)20(30)17-2-1-16(27-17)12-7-24-10-25-8-12/h1-2,5-8,10-11,27H,3-4,9H2,(H,26,29)/t11-/m0/s1
InChIKeyKYRVCMGSUPFWDV-NSHDSACASA-N
XLogP2.99
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (3S)-1-(5-pyrimidin-5-yl-1H-pyrrole-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide 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)-1-[5-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1H-pyrrole-2-carbonyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 163269658
(3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 163269744
(3S)-1-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 163269779
(3S)-N-(3-cyano-4-fluorophenyl)-1-[5-(4,6-dimethylpyrimidin-5-yl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide
CID 163269811
N-(3-cyano-4-fluorophenyl)-1-[5-(2-methyl-3-pyridinyl)-1H-pyrrole-2-carbonyl]pyrrolidine-3-carboxamide
CID 170425698
1-(3,4,5-trifluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 55160200
N-(2-aminoethyl)-1-(5-phenyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxamide;hydrochloride
CID 119480719
(3R)-1-(1,3-oxazole-5-carbonyl)-N-[4-[4-[[(3S)-1-(1,3-oxazole-5-carbonyl)pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide
CID 51036865
(3S)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;sulfane
CID 161109072
1-N-(3,5-difluorophenyl)-3-N-(1H-pyrazol-4-yl)pyrrolidine-1,3-dicarboxamide
CID 126841029
[(3R)-3-aminopyrrolidin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone
CID 119411202
ethyl 2-[(3S)-3-[(3-bromo-4,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoacetate
CID 131984225

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-pyrimidin-5-yl-1H-pyrrole-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(5-pyrimidin-5-yl-1H-pyrrole-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide (CID 163269580) is (3S)-1-(5-pyrimidin-5-yl-1H-pyrrole-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(5-pyrimidin-5-yl-1H-pyrrole-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(5-pyrimidin-5-yl-1H-pyrrole-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide is O=C(Nc1cc(F)c(F)c(F)c1)[C@H]1CCN(C(=O)c2ccc(-c3cncnc3)[nH]2)C1.
What is the InChIKey of (3S)-1-(5-pyrimidin-5-yl-1H-pyrrole-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?
The InChIKey is KYRVCMGSUPFWDV-NSHDSACASA-N. The full InChI is InChI=1S/C20H16F3N5O2/c21-14-5-13(6-15(22)18(14)23)26-19(29)11-3-4-28(9-11)20(30)17-2-1-16(27-17)12-7-24-10-25-8-12/h1-2,5-8,10-11,27H,3-4,9H2,(H,26,29)/t11-/m0/s1.
What are the key properties of (3S)-1-(5-pyrimidin-5-yl-1H-pyrrole-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?
(3S)-1-(5-pyrimidin-5-yl-1H-pyrrole-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 415.38 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-pyrimidin-5-yl-1H-pyrrole-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 163269580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).