(5S)-2-(cyclopropanecarbonylamino)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-(3-methylcyclobutyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H30F2N8O3S — CID 146278561

IUPAC(5S)-2-(cyclopropanecarbonylamino)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-(3-methylcyclobutyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CC(NC(=O)c2c(NC(=O)C3CC3)sc3c2C[C@@H](n2cnnc2Nc2cc(OC(F)F)nn2C)CC3)C1
InChIInChI=1S/C25H30F2N8O3S/c1-12-7-14(8-12)29-22(37)20-16-9-15(5-6-17(16)39-23(20)31-21(36)13-3-4-13)35-11-28-32-25(35)30-18-10-19(33-34(18)2)38-24(26)27/h10-15,24H,3-9H2,1-2H3,(H,29,37)(H,30,32)(H,31,36)/t12?,14?,15-/m0/s1
InChIKeyMJHSFTWIYUEKQO-ZALBZXLWSA-N
MW560.63 g/mol
LogP4.02
Rot. Bonds9

About (5S)-2-(cyclopropanecarbonylamino)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-(3-methylcyclobutyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(5S)-2-(cyclopropanecarbonylamino)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-(3-methylcyclobutyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 146278561) has the molecular formula C25H30F2N8O3S and a molecular weight of 560.63 g/mol. Its IUPAC name is (5S)-2-(cyclopropanecarbonylamino)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-(3-methylcyclobutyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(5S)-2-(cyclopropanecarbonylamino)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-(3-methylcyclobutyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID146278561
Molecular FormulaC25H30F2N8O3S
Molecular Weight560.63 g/mol
Exact Mass560.21
IUPAC Name(5S)-2-(cyclopropanecarbonylamino)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-(3-methylcyclobutyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CC(NC(=O)c2c(NC(=O)C3CC3)sc3c2C[C@@H](n2cnnc2Nc2cc(OC(F)F)nn2C)CC3)C1
InChIInChI=1S/C25H30F2N8O3S/c1-12-7-14(8-12)29-22(37)20-16-9-15(5-6-17(16)39-23(20)31-21(36)13-3-4-13)35-11-28-32-25(35)30-18-10-19(33-34(18)2)38-24(26)27/h10-15,24H,3-9H2,1-2H3,(H,29,37)(H,30,32)(H,31,36)/t12?,14?,15-/m0/s1
InChIKeyMJHSFTWIYUEKQO-ZALBZXLWSA-N
XLogP4.02
TPSA127.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (5S)-2-(cyclopropanecarbonylamino)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-(3-methylcyclobutyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 166003733
(5S)-N-(cyclopropylmethyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 156696350
(5S)-2-(cyclopropanecarbonylamino)-N-(3,3-difluorocyclobutyl)-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 146278778
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278656
(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)-5-[3-[(2,5-dimethylpyrazol-3-yl)amino]-1,2,4-triazol-4-yl]-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278667
(5S)-N-(3,3-difluorocyclobutyl)-5-[3-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-2-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278556
(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
(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-[[(2S)-spiro[2.2]pentane-2-carbonyl]amino]-N-[(2R)-spiro[2.2]pentan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278523
1-cyclopropyl-2-[3-(2-cyclopropylethylsulfonyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone
CID 167615029
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-(2-methylpropylamino)-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen
CID 167598765

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(cyclopropanecarbonylamino)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-(3-methylcyclobutyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (5S)-2-(cyclopropanecarbonylamino)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-(3-methylcyclobutyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 146278561) is (5S)-2-(cyclopropanecarbonylamino)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-(3-methylcyclobutyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (5S)-2-(cyclopropanecarbonylamino)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-(3-methylcyclobutyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (5S)-2-(cyclopropanecarbonylamino)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-(3-methylcyclobutyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CC(NC(=O)c2c(NC(=O)C3CC3)sc3c2C[C@@H](n2cnnc2Nc2cc(OC(F)F)nn2C)CC3)C1.
What is the InChIKey of (5S)-2-(cyclopropanecarbonylamino)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-(3-methylcyclobutyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is MJHSFTWIYUEKQO-ZALBZXLWSA-N. The full InChI is InChI=1S/C25H30F2N8O3S/c1-12-7-14(8-12)29-22(37)20-16-9-15(5-6-17(16)39-23(20)31-21(36)13-3-4-13)35-11-28-32-25(35)30-18-10-19(33-34(18)2)38-24(26)27/h10-15,24H,3-9H2,1-2H3,(H,29,37)(H,30,32)(H,31,36)/t12?,14?,15-/m0/s1.
What are the key properties of (5S)-2-(cyclopropanecarbonylamino)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-(3-methylcyclobutyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(5S)-2-(cyclopropanecarbonylamino)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-(3-methylcyclobutyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 560.63 g/mol, XLogP of 4.02, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(cyclopropanecarbonylamino)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-N-(3-methylcyclobutyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 146278561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).