(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C26H28F3N7O2S — CID 146278477

IUPAC(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1nc(C(F)(F)F)ccc1Nc1nncn1[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1
InChIInChI=1S/C26H28F3N7O2S/c1-13-18(7-9-20(32-13)26(27,28)29)33-25-35-31-12-36(25)16-6-8-19-17(10-16)21(23(38)30-11-14-2-3-14)24(39-19)34-22(37)15-4-5-15/h7,9,12,14-16H,2-6,8,10-11H2,1H3,(H,30,38)(H,33,35)(H,34,37)/t16-/m0/s1
InChIKeyXNQCKWZIUIICPB-INIZCTEOSA-N
MW559.62 g/mol
LogP5.02
Rot. Bonds8

About (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 146278477) has the molecular formula C26H28F3N7O2S and a molecular weight of 559.62 g/mol. Its IUPAC name is (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID146278477
Molecular FormulaC26H28F3N7O2S
Molecular Weight559.62 g/mol
Exact Mass559.20
IUPAC Name(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1nc(C(F)(F)F)ccc1Nc1nncn1[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1
InChIInChI=1S/C26H28F3N7O2S/c1-13-18(7-9-20(32-13)26(27,28)29)33-25-35-31-12-36(25)16-6-8-19-17(10-16)21(23(38)30-11-14-2-3-14)24(39-19)34-22(37)15-4-5-15/h7,9,12,14-16H,2-6,8,10-11H2,1H3,(H,30,38)(H,33,35)(H,34,37)/t16-/m0/s1
InChIKeyXNQCKWZIUIICPB-INIZCTEOSA-N
XLogP5.02
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.62
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 146278477) is (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1nc(C(F)(F)F)ccc1Nc1nncn1[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1.
What is the InChIKey of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is XNQCKWZIUIICPB-INIZCTEOSA-N. The full InChI is InChI=1S/C26H28F3N7O2S/c1-13-18(7-9-20(32-13)26(27,28)29)33-25-35-31-12-36(25)16-6-8-19-17(10-16)21(23(38)30-11-14-2-3-14)24(39-19)34-22(37)15-4-5-15/h7,9,12,14-16H,2-6,8,10-11H2,1H3,(H,30,38)(H,33,35)(H,34,37)/t16-/m0/s1.
What are the key properties of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 559.62 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 146278477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).