(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

C21H17F5N6O3S — CID 118019636

IUPAC(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1cncc(F)c1
InChIInChI=1S/C21H17F5N6O3S/c22-13-3-16(9-27-7-13)36(34,35)32-10-14(23)4-18(32)20(33)29-8-15-5-17(31-11-30-15)12-1-2-19(28-6-12)21(24,25)26/h1-3,5-7,9,11,14,18H,4,8,10H2,(H,29,33)/t14-,18+/m1/s1
InChIKeySUQAOTIMESBARL-KDOFPFPSSA-N
MW528.46 g/mol
LogP2.51
Rot. Bonds6

About (2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118019636) has the molecular formula C21H17F5N6O3S and a molecular weight of 528.46 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID118019636
Molecular FormulaC21H17F5N6O3S
Molecular Weight528.46 g/mol
Exact Mass528.10
IUPAC Name(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1cncc(F)c1
InChIInChI=1S/C21H17F5N6O3S/c22-13-3-16(9-27-7-13)36(34,35)32-10-14(23)4-18(32)20(33)29-8-15-5-17(31-11-30-15)12-1-2-19(28-6-12)21(24,25)26/h1-3,5-7,9,11,14,18H,4,8,10H2,(H,29,33)/t14-,18+/m1/s1
InChIKeySUQAOTIMESBARL-KDOFPFPSSA-N
XLogP2.51
TPSA118.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 118019636) is (2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1cncc(F)c1.
What is the InChIKey of (2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is SUQAOTIMESBARL-KDOFPFPSSA-N. The full InChI is InChI=1S/C21H17F5N6O3S/c22-13-3-16(9-27-7-13)36(34,35)32-10-14(23)4-18(32)20(33)29-8-15-5-17(31-11-30-15)12-1-2-19(28-6-12)21(24,25)26/h1-3,5-7,9,11,14,18H,4,8,10H2,(H,29,33)/t14-,18+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 528.46 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118019636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).