1-[C-(2-aminoprop-1-enyl)-N-quinolin-4-ylcarbonimidoyl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

C29H27F3N6O3S — CID 163735917

IUPAC1-[C-(2-aminoprop-1-enyl)-N-quinolin-4-ylcarbonimidoyl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCC(N)=C/C(=N\c1ccnc2ccccc12)N1CC(S(=O)(=O)c2ccccc2C(F)(F)F)CC1C(=O)NC1(C#N)CC1
InChIInChI=1S/C29H27F3N6O3S/c1-18(34)14-26(36-23-10-13-35-22-8-4-2-6-20(22)23)38-16-19(15-24(38)27(39)37-28(17-33)11-12-28)42(40,41)25-9-5-3-7-21(25)29(30,31)32/h2-10,13-14,19,24H,11-12,15-16,34H2,1H3,(H,37,39)/b18-14?,36-26+
InChIKeyCZAYXBRODPEWJI-ZDRXIVQBSA-N
MW596.64 g/mol
LogP4.24
Rot. Bonds6

About 1-[C-(2-aminoprop-1-enyl)-N-quinolin-4-ylcarbonimidoyl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

1-[C-(2-aminoprop-1-enyl)-N-quinolin-4-ylcarbonimidoyl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 163735917) has the molecular formula C29H27F3N6O3S and a molecular weight of 596.64 g/mol. Its IUPAC name is 1-[C-(2-aminoprop-1-enyl)-N-quinolin-4-ylcarbonimidoyl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[C-(2-aminoprop-1-enyl)-N-quinolin-4-ylcarbonimidoyl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID163735917
Molecular FormulaC29H27F3N6O3S
Molecular Weight596.64 g/mol
Exact Mass596.18
IUPAC Name1-[C-(2-aminoprop-1-enyl)-N-quinolin-4-ylcarbonimidoyl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCC(N)=C/C(=N\c1ccnc2ccccc12)N1CC(S(=O)(=O)c2ccccc2C(F)(F)F)CC1C(=O)NC1(C#N)CC1
InChIInChI=1S/C29H27F3N6O3S/c1-18(34)14-26(36-23-10-13-35-22-8-4-2-6-20(22)23)38-16-19(15-24(38)27(39)37-28(17-33)11-12-28)42(40,41)25-9-5-3-7-21(25)29(30,31)32/h2-10,13-14,19,24H,11-12,15-16,34H2,1H3,(H,37,39)/b18-14?,36-26+
InChIKeyCZAYXBRODPEWJI-ZDRXIVQBSA-N
XLogP4.24
TPSA141.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.64
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-N-(1-cyanocyclopropyl)-1-formyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 59543583
(2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-methyl-4-pyridinyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 66770529
4-[4-(2-chloro-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 75246072
(2R,4R)-1-(2-benzyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46945025
(2R,4S)-1-(3-chloro-4-fluorophenyl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46944820
(2S,4R)-1-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46946227
(2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide;methane
CID 159506957
(2S,4R)-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 59543557
methyl (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46947221
4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 91423276
(2S,4R)-N-(1-cyanocyclopropyl)-1-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46945224
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methylpyridin-1-ium-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 145356726

Frequently Asked Questions

What is the IUPAC name of 1-[C-(2-aminoprop-1-enyl)-N-quinolin-4-ylcarbonimidoyl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[C-(2-aminoprop-1-enyl)-N-quinolin-4-ylcarbonimidoyl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 163735917) is 1-[C-(2-aminoprop-1-enyl)-N-quinolin-4-ylcarbonimidoyl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[C-(2-aminoprop-1-enyl)-N-quinolin-4-ylcarbonimidoyl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[C-(2-aminoprop-1-enyl)-N-quinolin-4-ylcarbonimidoyl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is CC(N)=C/C(=N\c1ccnc2ccccc12)N1CC(S(=O)(=O)c2ccccc2C(F)(F)F)CC1C(=O)NC1(C#N)CC1.
What is the InChIKey of 1-[C-(2-aminoprop-1-enyl)-N-quinolin-4-ylcarbonimidoyl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is CZAYXBRODPEWJI-ZDRXIVQBSA-N. The full InChI is InChI=1S/C29H27F3N6O3S/c1-18(34)14-26(36-23-10-13-35-22-8-4-2-6-20(22)23)38-16-19(15-24(38)27(39)37-28(17-33)11-12-28)42(40,41)25-9-5-3-7-21(25)29(30,31)32/h2-10,13-14,19,24H,11-12,15-16,34H2,1H3,(H,37,39)/b18-14?,36-26+.
What are the key properties of 1-[C-(2-aminoprop-1-enyl)-N-quinolin-4-ylcarbonimidoyl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
1-[C-(2-aminoprop-1-enyl)-N-quinolin-4-ylcarbonimidoyl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 596.64 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[C-(2-aminoprop-1-enyl)-N-quinolin-4-ylcarbonimidoyl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163735917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).