(2S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-iodo-1-pyridin-2-ylpyrrolidine-2-carboxamide

C21H19FIN5O — CID 169176862

IUPAC(2S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-iodo-1-pyridin-2-ylpyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2C(I)CCN2c2ccccn2)cc1-c1ncc(F)cn1
InChIInChI=1S/C21H19FIN5O/c1-13-5-6-15(10-16(13)20-25-11-14(22)12-26-20)27-21(29)19-17(23)7-9-28(19)18-4-2-3-8-24-18/h2-6,8,10-12,17,19H,7,9H2,1H3,(H,27,29)/t17?,19-/m1/s1
InChIKeyALYOKEQVTFVHFF-WHCXFUJUSA-N
MW503.32 g/mol
LogP4.01
Rot. Bonds4

About (2S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-iodo-1-pyridin-2-ylpyrrolidine-2-carboxamide

(2S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-iodo-1-pyridin-2-ylpyrrolidine-2-carboxamide (PubChem CID 169176862) has the molecular formula C21H19FIN5O and a molecular weight of 503.32 g/mol. Its IUPAC name is (2S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-iodo-1-pyridin-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-iodo-1-pyridin-2-ylpyrrolidine-2-carboxamide
PubChem CID169176862
Molecular FormulaC21H19FIN5O
Molecular Weight503.32 g/mol
Exact Mass503.06
IUPAC Name(2S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-iodo-1-pyridin-2-ylpyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2C(I)CCN2c2ccccn2)cc1-c1ncc(F)cn1
InChIInChI=1S/C21H19FIN5O/c1-13-5-6-15(10-16(13)20-25-11-14(22)12-26-20)27-21(29)19-17(23)7-9-28(19)18-4-2-3-8-24-18/h2-6,8,10-12,17,19H,7,9H2,1H3,(H,27,29)/t17?,19-/m1/s1
InChIKeyALYOKEQVTFVHFF-WHCXFUJUSA-N
XLogP4.01
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.32
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-iodo-1-pyridin-2-ylpyrrolidine-2-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

(2S,3S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-methyl-4-pyridin-2-ylmorpholine-3-carboxamide
CID 169176571
(2S,5R)-5-cyclopropyl-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-1-pyridin-2-ylpyrrolidine-2-carboxamide
CID 169176226
N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-6-methyl-1-pyridin-2-ylpiperidine-2-carboxamide
CID 169176102
N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxamide
CID 169175838
(2R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide
CID 169176187
(1R,3R,5R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrimidin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 169176239
(7R)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-7-methyl-2-pyrimidin-2-yl-2-azabicyclo[4.1.0]heptane-3-carboxamide
CID 169175899
(1S,3S,5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-pyrazin-2-yl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 176763923
(2R,5R)-1-acetyl-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-5-methylpyrrolidine-2-carboxamide
CID 169176512
(3R,4S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-4-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 169176649
N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(2-methylpyrazol-3-yl)cyclopentane-1-carboxamide
CID 169176342
(5S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-2-(1,2,4-triazin-3-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 169176237

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-iodo-1-pyridin-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-iodo-1-pyridin-2-ylpyrrolidine-2-carboxamide (CID 169176862) is (2S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-iodo-1-pyridin-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-iodo-1-pyridin-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-iodo-1-pyridin-2-ylpyrrolidine-2-carboxamide is Cc1ccc(NC(=O)[C@H]2C(I)CCN2c2ccccn2)cc1-c1ncc(F)cn1.
What is the InChIKey of (2S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-iodo-1-pyridin-2-ylpyrrolidine-2-carboxamide?
The InChIKey is ALYOKEQVTFVHFF-WHCXFUJUSA-N. The full InChI is InChI=1S/C21H19FIN5O/c1-13-5-6-15(10-16(13)20-25-11-14(22)12-26-20)27-21(29)19-17(23)7-9-28(19)18-4-2-3-8-24-18/h2-6,8,10-12,17,19H,7,9H2,1H3,(H,27,29)/t17?,19-/m1/s1.
What are the key properties of (2S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-iodo-1-pyridin-2-ylpyrrolidine-2-carboxamide?
(2S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-iodo-1-pyridin-2-ylpyrrolidine-2-carboxamide has a molecular weight of 503.32 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-iodo-1-pyridin-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 169176862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).