N-[3-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2,4-difluorophenyl]sulfonylpyrrolidine-2-carboxamide

C21H17ClF5N5O3S — CID 140733526

IUPACN-[3-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2,4-difluorophenyl]sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(F)c(Cc2cn(-c3ccc(C(F)(F)F)nc3)nc2Cl)c1F)C1CCCN1
InChIInChI=1S/C21H17ClF5N5O3S/c22-19-11(10-32(30-19)12-3-6-17(29-9-12)21(25,26)27)8-13-14(23)4-5-16(18(13)24)36(34,35)31-20(33)15-2-1-7-28-15/h3-6,9-10,15,28H,1-2,7-8H2,(H,31,33)
InChIKeyXYMDRPCMLRUARY-UHFFFAOYSA-N
MW549.91 g/mol
LogP3.37
Rot. Bonds6

About N-[3-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2,4-difluorophenyl]sulfonylpyrrolidine-2-carboxamide

N-[3-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2,4-difluorophenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 140733526) has the molecular formula C21H17ClF5N5O3S and a molecular weight of 549.91 g/mol. Its IUPAC name is N-[3-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2,4-difluorophenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2,4-difluorophenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID140733526
Molecular FormulaC21H17ClF5N5O3S
Molecular Weight549.91 g/mol
Exact Mass549.07
IUPAC NameN-[3-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2,4-difluorophenyl]sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(F)c(Cc2cn(-c3ccc(C(F)(F)F)nc3)nc2Cl)c1F)C1CCCN1
InChIInChI=1S/C21H17ClF5N5O3S/c22-19-11(10-32(30-19)12-3-6-17(29-9-12)21(25,26)27)8-13-14(23)4-5-16(18(13)24)36(34,35)31-20(33)15-2-1-7-28-15/h3-6,9-10,15,28H,1-2,7-8H2,(H,31,33)
InChIKeyXYMDRPCMLRUARY-UHFFFAOYSA-N
XLogP3.37
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.91
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 146156641
1-[(1S,2S)-2-(4-fluorophenyl)sulfonylcyclopentyl]-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one
CID 159371985
N-[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]ethyl]pyrrolidine-2-carboxamide
CID 119308013
(2S,5S)-N-[[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 145136356
1-methylsulfonyl-3-[[3-pyridin-4-yl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]urea
CID 164615837
N-[[5-fluoro-2-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 153319809
(E)-1-[3,5-bis(trifluoromethyl)phenyl]-N-tert-butylsulfanyl-1-pyrrolidin-2-ylmethanimine;5-chloro-2-(trifluoromethyl)pyridine
CID 144785620
(2S)-N-(5-chloro-2-pyridinyl)pyrrolidine-2-carboxamide
CID 24749623
N-[2-(4-chlorophenyl)-2-methylpropyl]piperidine-2-carboxamide
CID 119297349
N-[[3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118288752
N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]piperidine-2-carboxamide
CID 119270164
3-[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]-1-[(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentyl]propan-1-one;[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanamine;trans-(1S,4R)-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid
CID 160685245

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2,4-difluorophenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[3-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2,4-difluorophenyl]sulfonylpyrrolidine-2-carboxamide (CID 140733526) is N-[3-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2,4-difluorophenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[3-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2,4-difluorophenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[3-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2,4-difluorophenyl]sulfonylpyrrolidine-2-carboxamide is O=C(NS(=O)(=O)c1ccc(F)c(Cc2cn(-c3ccc(C(F)(F)F)nc3)nc2Cl)c1F)C1CCCN1.
What is the InChIKey of N-[3-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2,4-difluorophenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is XYMDRPCMLRUARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF5N5O3S/c22-19-11(10-32(30-19)12-3-6-17(29-9-12)21(25,26)27)8-13-14(23)4-5-16(18(13)24)36(34,35)31-20(33)15-2-1-7-28-15/h3-6,9-10,15,28H,1-2,7-8H2,(H,31,33).
What are the key properties of N-[3-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2,4-difluorophenyl]sulfonylpyrrolidine-2-carboxamide?
N-[3-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2,4-difluorophenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 549.91 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2,4-difluorophenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 140733526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).