(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

C21H26F3N5O3S — CID 59543809

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCN1CCN(c2ccc(S(=O)(=O)[C@H]3CN[C@H](C(=O)NC4(C#N)CC4)C3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H26F3N5O3S/c1-28-6-8-29(9-7-28)14-2-3-18(16(10-14)21(22,23)24)33(31,32)15-11-17(26-12-15)19(30)27-20(13-25)4-5-20/h2-3,10,15,17,26H,4-9,11-12H2,1H3,(H,27,30)/t15-,17+/m1/s1
InChIKeyGUXMLNCCDTXCBC-WBVHZDCISA-N
MW485.53 g/mol
LogP1.13
Rot. Bonds5

About (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 59543809) has the molecular formula C21H26F3N5O3S and a molecular weight of 485.53 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID59543809
Molecular FormulaC21H26F3N5O3S
Molecular Weight485.53 g/mol
Exact Mass485.17
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCN1CCN(c2ccc(S(=O)(=O)[C@H]3CN[C@H](C(=O)NC4(C#N)CC4)C3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H26F3N5O3S/c1-28-6-8-29(9-7-28)14-2-3-18(16(10-14)21(22,23)24)33(31,32)15-11-17(26-12-15)19(30)27-20(13-25)4-5-20/h2-3,10,15,17,26H,4-9,11-12H2,1H3,(H,27,30)/t15-,17+/m1/s1
InChIKeyGUXMLNCCDTXCBC-WBVHZDCISA-N
XLogP1.13
TPSA105.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 66771172
(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(4,4-difluoropiperidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-(4,4-difluoropiperidin-1-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide
CID 160713429
4-[4-bromo-2-(1,1-difluoroprop-2-enyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 91562933
(1R,2R,4R)-N-(1-ethynylcyclopropyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-ethynylcyclopropyl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxamide
CID 157436211
(1-cyanocyclopropyl)carbamic acid;1-[4-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 90107600
N-(1-cyanocyclopropyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 140614976
(4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 66771156
(1-cyanocyclopropyl)carbamic acid;1-[4-[(1R,3R)-3-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 90107119
(1-cyanocyclopropyl)carbamic acid;1-[4-[(1R,3R)-3-cyclopentyloxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine
CID 90106777
(2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 66771348
(1S,2S,4S)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
CID 68791712
(2S,4R)-4-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonyl-1-[1-(6-chloro-3-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 59543846

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 59543809) is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is CN1CCN(c2ccc(S(=O)(=O)[C@H]3CN[C@H](C(=O)NC4(C#N)CC4)C3)c(C(F)(F)F)c2)CC1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is GUXMLNCCDTXCBC-WBVHZDCISA-N. The full InChI is InChI=1S/C21H26F3N5O3S/c1-28-6-8-29(9-7-28)14-2-3-18(16(10-14)21(22,23)24)33(31,32)15-11-17(26-12-15)19(30)27-20(13-25)4-5-20/h2-3,10,15,17,26H,4-9,11-12H2,1H3,(H,27,30)/t15-,17+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 485.53 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59543809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).