2-(3-chloro-2-pyridinyl)-N-[6-methoxy-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxamide

C23H25ClF3N5O3S — CID 162603277

IUPAC2-(3-chloro-2-pyridinyl)-N-[6-methoxy-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxamide
SMILESCOC1CCc2c(sc(NC(=O)C3CC(C(F)(F)F)=NN3c3ncccc3Cl)c2C(=O)NC(C)C)C1
InChIInChI=1S/C23H25ClF3N5O3S/c1-11(2)29-21(34)18-13-7-6-12(35-3)9-16(13)36-22(18)30-20(33)15-10-17(23(25,26)27)31-32(15)19-14(24)5-4-8-28-19/h4-5,8,11-12,15H,6-7,9-10H2,1-3H3,(H,29,34)(H,30,33)
InChIKeyRRHJWRPIQLYIQB-UHFFFAOYSA-N
MW544.00 g/mol
LogP4.57
Rot. Bonds6

About 2-(3-chloro-2-pyridinyl)-N-[6-methoxy-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxamide

2-(3-chloro-2-pyridinyl)-N-[6-methoxy-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxamide (PubChem CID 162603277) has the molecular formula C23H25ClF3N5O3S and a molecular weight of 544.00 g/mol. Its IUPAC name is 2-(3-chloro-2-pyridinyl)-N-[6-methoxy-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-2-pyridinyl)-N-[6-methoxy-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxamide
PubChem CID162603277
Molecular FormulaC23H25ClF3N5O3S
Molecular Weight544.00 g/mol
Exact Mass543.13
IUPAC Name2-(3-chloro-2-pyridinyl)-N-[6-methoxy-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxamide
SMILESCOC1CCc2c(sc(NC(=O)C3CC(C(F)(F)F)=NN3c3ncccc3Cl)c2C(=O)NC(C)C)C1
InChIInChI=1S/C23H25ClF3N5O3S/c1-11(2)29-21(34)18-13-7-6-12(35-3)9-16(13)36-22(18)30-20(33)15-10-17(23(25,26)27)31-32(15)19-14(24)5-4-8-28-19/h4-5,8,11-12,15H,6-7,9-10H2,1-3H3,(H,29,34)(H,30,33)
InChIKeyRRHJWRPIQLYIQB-UHFFFAOYSA-N
XLogP4.57
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.00
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(3-chloro-2-pyridinyl)-N-[6-methoxy-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxamide with MolForge

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Related Compounds

1-(3-chloro-2-pyridinyl)-N-[6-methoxy-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 59022722
N-[6-chloro-3-hydroxy-4-(propan-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 59549409
2-[(4-bromobenzoyl)amino]-6-tert-butyl-N-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4996492
6-tert-butyl-2-[(2-methylbenzoyl)amino]-N-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3619652
[3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl] pyridine-4-sulfonate
CID 87205704
2-benzamido-6-propan-2-yloxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 139403790
methyl 1-(3-chloro-2-pyridinyl)piperidine-2-carboxylate
CID 115538344
cis-(1S,2R)-2-[[(6R)-6-tert-butyl-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 51705941
CID 89038333
CID 89038333
(6R)-2-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-N-pyridin-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40807552
(6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41312418
(6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2284455

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-pyridinyl)-N-[6-methoxy-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxamide?
The IUPAC name of 2-(3-chloro-2-pyridinyl)-N-[6-methoxy-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxamide (CID 162603277) is 2-(3-chloro-2-pyridinyl)-N-[6-methoxy-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxamide.
What is the SMILES notation for 2-(3-chloro-2-pyridinyl)-N-[6-methoxy-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxamide?
The canonical SMILES for 2-(3-chloro-2-pyridinyl)-N-[6-methoxy-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxamide is COC1CCc2c(sc(NC(=O)C3CC(C(F)(F)F)=NN3c3ncccc3Cl)c2C(=O)NC(C)C)C1.
What is the InChIKey of 2-(3-chloro-2-pyridinyl)-N-[6-methoxy-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxamide?
The InChIKey is RRHJWRPIQLYIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N5O3S/c1-11(2)29-21(34)18-13-7-6-12(35-3)9-16(13)36-22(18)30-20(33)15-10-17(23(25,26)27)31-32(15)19-14(24)5-4-8-28-19/h4-5,8,11-12,15H,6-7,9-10H2,1-3H3,(H,29,34)(H,30,33).
What are the key properties of 2-(3-chloro-2-pyridinyl)-N-[6-methoxy-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxamide?
2-(3-chloro-2-pyridinyl)-N-[6-methoxy-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxamide has a molecular weight of 544.00 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-pyridinyl)-N-[6-methoxy-3-(propan-2-ylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 162603277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).