N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxamide

C29H22F7N5O2S — CID 144826249

IUPACN-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)nc(-c2ccc(C(F)(F)F)nc2)c1)C1CCCN1S(=O)c1ccc(F)cc1
InChIInChI=1S/C29H22F7N5O2S/c30-20-5-7-21(8-6-20)44(43)41-11-1-2-24(41)27(42)39-14-17-12-22(18-3-9-25(37-15-18)28(31,32)33)40-23(13-17)19-4-10-26(38-16-19)29(34,35)36/h3-10,12-13,15-16,24H,1-2,11,14H2,(H,39,42)
InChIKeyBCBJMGRQHABOQQ-UHFFFAOYSA-N
MW637.58 g/mol
LogP6.19
Rot. Bonds7

About N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxamide

N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxamide (PubChem CID 144826249) has the molecular formula C29H22F7N5O2S and a molecular weight of 637.58 g/mol. Its IUPAC name is N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxamide
PubChem CID144826249
Molecular FormulaC29H22F7N5O2S
Molecular Weight637.58 g/mol
Exact Mass637.14
IUPAC NameN-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)nc(-c2ccc(C(F)(F)F)nc2)c1)C1CCCN1S(=O)c1ccc(F)cc1
InChIInChI=1S/C29H22F7N5O2S/c30-20-5-7-21(8-6-20)44(43)41-11-1-2-24(41)27(42)39-14-17-12-22(18-3-9-25(37-15-18)28(31,32)33)40-23(13-17)19-4-10-26(38-16-19)29(34,35)36/h3-10,12-13,15-16,24H,1-2,11,14H2,(H,39,42)
InChIKeyBCBJMGRQHABOQQ-UHFFFAOYSA-N
XLogP6.19
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.58
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-(phenyl(pyridin-2-yl)methyl)-2-(1-((1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methyl)piperidin-4-yl)acetamide
CID 11706443
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 66832911
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118008139
(2S,4S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118008525
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019699
(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019741
(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019777
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 122489372
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide
CID 122489394
(2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide
CID 169192343
N1-(2-(1-((4-fluorophenyl)sulfonyl)piperidin-2-yl)ethyl)-N2-(pyridin-3-ylmethyl)oxalamide
CID 18574339
[(3S)-3-aminopyrrolidin-1-yl]-[(2S)-1-(4-pyridin-3-ylphenyl)sulfonylpiperidin-2-yl]methanone
CID 44570762

Frequently Asked Questions

What is the IUPAC name of N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxamide (CID 144826249) is N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)nc(-c2ccc(C(F)(F)F)nc2)c1)C1CCCN1S(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxamide?
The InChIKey is BCBJMGRQHABOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F7N5O2S/c30-20-5-7-21(8-6-20)44(43)41-11-1-2-24(41)27(42)39-14-17-12-22(18-3-9-25(37-15-18)28(31,32)33)40-23(13-17)19-4-10-26(38-16-19)29(34,35)36/h3-10,12-13,15-16,24H,1-2,11,14H2,(H,39,42).
What are the key properties of N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxamide?
N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxamide has a molecular weight of 637.58 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfinylpyrrolidine-2-carboxamide is sourced from PubChem (CID 144826249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).