(5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H29F2N7O2S — CID 167705349

IUPAC(5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCn1nc(C(F)F)cc1Nc1nncn1[C@H]1CCc2sc(CC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1
InChIInChI=1S/C25H29F2N7O2S/c1-33-21(9-17(32-33)23(26)27)30-25-31-29-12-34(25)15-6-7-19-16(8-15)22(24(36)28-11-13-2-3-13)20(37-19)10-18(35)14-4-5-14/h9,12-15,23H,2-8,10-11H2,1H3,(H,28,36)(H,30,31)/t15-/m0/s1
InChIKeyNFCVZCNMULSCCP-HNNXBMFYSA-N
MW529.62 g/mol
LogP4.15
Rot. Bonds10

About (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 167705349) has the molecular formula C25H29F2N7O2S and a molecular weight of 529.62 g/mol. Its IUPAC name is (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID167705349
Molecular FormulaC25H29F2N7O2S
Molecular Weight529.62 g/mol
Exact Mass529.21
IUPAC Name(5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCn1nc(C(F)F)cc1Nc1nncn1[C@H]1CCc2sc(CC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1
InChIInChI=1S/C25H29F2N7O2S/c1-33-21(9-17(32-33)23(26)27)30-25-31-29-12-34(25)15-6-7-19-16(8-15)22(24(36)28-11-13-2-3-13)20(37-19)10-18(35)14-4-5-14/h9,12-15,23H,2-8,10-11H2,1H3,(H,28,36)(H,30,31)/t15-/m0/s1
InChIKeyNFCVZCNMULSCCP-HNNXBMFYSA-N
XLogP4.15
TPSA106.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

(5S)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-[(2S)-spiro[2.2]pentan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 167616189
(5S)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-spiro[2.2]pentan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 167616188
(5S)-2-amino-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;dihydrochloride
CID 156696337
(5S)-2-[2-[(1S)-2,2-difluorocyclopropyl]-2-oxoethyl]-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-[[(1S,2S)-2-fluorocyclopropyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 167580524
(5S)-2-(2-cyclopropyl-2-oxoethyl)-N-[(2,2-difluorocyclopropyl)methyl]-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 167704911
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethyl)-1-(trideuteriomethyl)pyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278639
(5S)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[2-oxo-2-[(2S)-spiro[2.2]pentan-2-yl]ethyl]-N-[(2R)-spiro[2.2]pentan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 167561922
(5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-(pyridin-3-ylamino)-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 167608830
(5S)-N-[[(1R)-2,2-difluorocyclopropyl]methyl]-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[(3-fluorocyclobutanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 156696262
N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 167671699
1-[(5R)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(2,5-dimethylpyrazol-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-4-methylpentan-1-one
CID 167697162
(5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[(3-methylpyrrolidin-3-yl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 167692590

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 167705349) is (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cn1nc(C(F)F)cc1Nc1nncn1[C@H]1CCc2sc(CC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1.
What is the InChIKey of (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is NFCVZCNMULSCCP-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H29F2N7O2S/c1-33-21(9-17(32-33)23(26)27)30-25-31-29-12-34(25)15-6-7-19-16(8-15)22(24(36)28-11-13-2-3-13)20(37-19)10-18(35)14-4-5-14/h9,12-15,23H,2-8,10-11H2,1H3,(H,28,36)(H,30,31)/t15-/m0/s1.
What are the key properties of (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 529.62 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(cyclopropylmethyl)-2-(2-cyclopropyl-2-oxoethyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 167705349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).