(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

C22H17ClF5N3O4S2 — CID 87173054

IUPAC(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccnc(-c2ccc(OC(F)(F)F)cc2)c1)[C@@H]1CC(F)(F)CN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C22H17ClF5N3O4S2/c23-18-5-6-19(36-18)37(33,34)31-12-21(24,25)10-17(31)20(32)30-11-13-7-8-29-16(9-13)14-1-3-15(4-2-14)35-22(26,27)28/h1-9,17H,10-12H2,(H,30,32)/t17-/m0/s1
InChIKeyCONPVKUWJPIZCT-KRWDZBQOSA-N
MW581.97 g/mol
LogP5.08
Rot. Bonds7

About (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 87173054) has the molecular formula C22H17ClF5N3O4S2 and a molecular weight of 581.97 g/mol. Its IUPAC name is (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID87173054
Molecular FormulaC22H17ClF5N3O4S2
Molecular Weight581.97 g/mol
Exact Mass581.03
IUPAC Name(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccnc(-c2ccc(OC(F)(F)F)cc2)c1)[C@@H]1CC(F)(F)CN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C22H17ClF5N3O4S2/c23-18-5-6-19(36-18)37(33,34)31-12-21(24,25)10-17(31)20(32)30-11-13-7-8-29-16(9-13)14-1-3-15(4-2-14)35-22(26,27)28/h1-9,17H,10-12H2,(H,30,32)/t17-/m0/s1
InChIKeyCONPVKUWJPIZCT-KRWDZBQOSA-N
XLogP5.08
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.97
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 91402835
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-(dimethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-4,4-difluoropyrrolidine-2-carboxamide
CID 88576733
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[2-(2-pyrrolidin-1-ylethoxy)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 88576641
1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide
CID 77193873
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413611
1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one
CID 160947645
1-[butyl-(4-chlorophenyl)sulfonylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 142769065
1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 77451319
(2S)-N-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 118413745
(2S)-N-[[2-(4-benzylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 66832602
1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide
CID 77193790
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-(3-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413736

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 87173054) is (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccnc(-c2ccc(OC(F)(F)F)cc2)c1)[C@@H]1CC(F)(F)CN1S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is CONPVKUWJPIZCT-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H17ClF5N3O4S2/c23-18-5-6-19(36-18)37(33,34)31-12-21(24,25)10-17(31)20(32)30-11-13-7-8-29-16(9-13)14-1-3-15(4-2-14)35-22(26,27)28/h1-9,17H,10-12H2,(H,30,32)/t17-/m0/s1.
What are the key properties of (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 581.97 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 87173054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).