N-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide

C22H21F6N3O3S — CID 122514809

IUPACN-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
SMILESCC1C(F)CC(C(=O)NCc2cc(C(F)(F)F)nc(C3CC3)c2F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H21F6N3O3S/c1-11-16(24)9-17(31(11)35(33,34)15-6-4-14(23)5-7-15)21(32)29-10-13-8-18(22(26,27)28)30-20(19(13)25)12-2-3-12/h4-8,11-12,16-17H,2-3,9-10H2,1H3,(H,29,32)
InChIKeyIYDKVPASOOJDNI-UHFFFAOYSA-N
MW521.48 g/mol
LogP4.06
Rot. Bonds6

About N-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide

N-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (PubChem CID 122514809) has the molecular formula C22H21F6N3O3S and a molecular weight of 521.48 g/mol. Its IUPAC name is N-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
PubChem CID122514809
Molecular FormulaC22H21F6N3O3S
Molecular Weight521.48 g/mol
Exact Mass521.12
IUPAC NameN-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
SMILESCC1C(F)CC(C(=O)NCc2cc(C(F)(F)F)nc(C3CC3)c2F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H21F6N3O3S/c1-11-16(24)9-17(31(11)35(33,34)15-6-4-14(23)5-7-15)21(32)29-10-13-8-18(22(26,27)28)30-20(19(13)25)12-2-3-12/h4-8,11-12,16-17H,2-3,9-10H2,1H3,(H,29,32)
InChIKeyIYDKVPASOOJDNI-UHFFFAOYSA-N
XLogP4.06
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(6-chloro-2-cyclopropyl-3-iodo-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 140738792
N-[[2-cyclopropyl-3-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 122514955
(2S,4R,5S)-N-[[2-cyclopropyl-3-(difluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 145136406
(2S,4R,5S)-N-[[3-cyano-2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;molecular hydrogen
CID 145136692
N-[[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 122514907
(2S,4R,5S)-N-[[2-cyano-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 122489374
(4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 139443833
4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(2,2,2-trifluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122514814
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(2,2,2-trifluoroethoxy)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122490005
(2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 122514798
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 118019699
4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122514864

Frequently Asked Questions

What is the IUPAC name of N-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (CID 122514809) is N-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide is CC1C(F)CC(C(=O)NCc2cc(C(F)(F)F)nc(C3CC3)c2F)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
The InChIKey is IYDKVPASOOJDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6N3O3S/c1-11-16(24)9-17(31(11)35(33,34)15-6-4-14(23)5-7-15)21(32)29-10-13-8-18(22(26,27)28)30-20(19(13)25)12-2-3-12/h4-8,11-12,16-17H,2-3,9-10H2,1H3,(H,29,32).
What are the key properties of N-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?
N-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide has a molecular weight of 521.48 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 122514809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).