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

C25H26F3N7O2S — CID 146278584

IUPAC(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCC1CC1)c1c(NC(=O)C2CC2)sc2c1C[C@@H](n1cnnc1Nc1ccc(C(F)(F)F)nc1)CC2
InChIInChI=1S/C25H26F3N7O2S/c26-25(27,28)19-8-5-15(11-29-19)32-24-34-31-12-35(24)16-6-7-18-17(9-16)20(22(37)30-10-13-1-2-13)23(38-18)33-21(36)14-3-4-14/h5,8,11-14,16H,1-4,6-7,9-10H2,(H,30,37)(H,32,34)(H,33,36)/t16-/m0/s1
InChIKeyGTUPFBVBFYIBQN-INIZCTEOSA-N
MW545.59 g/mol
LogP4.72
Rot. Bonds8

About (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[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-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 146278584) has the molecular formula C25H26F3N7O2S and a molecular weight of 545.59 g/mol. Its IUPAC name is (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[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-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID146278584
Molecular FormulaC25H26F3N7O2S
Molecular Weight545.59 g/mol
Exact Mass545.18
IUPAC Name(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCC1CC1)c1c(NC(=O)C2CC2)sc2c1C[C@@H](n1cnnc1Nc1ccc(C(F)(F)F)nc1)CC2
InChIInChI=1S/C25H26F3N7O2S/c26-25(27,28)19-8-5-15(11-29-19)32-24-34-31-12-35(24)16-6-7-18-17(9-16)20(22(37)30-10-13-1-2-13)23(38-18)33-21(36)14-3-4-14/h5,8,11-14,16H,1-4,6-7,9-10H2,(H,30,37)(H,32,34)(H,33,36)/t16-/m0/s1
InChIKeyGTUPFBVBFYIBQN-INIZCTEOSA-N
XLogP4.72
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[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-[[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-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 146278584) is (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[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-[[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-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(NCC1CC1)c1c(NC(=O)C2CC2)sc2c1C[C@@H](n1cnnc1Nc1ccc(C(F)(F)F)nc1)CC2.
What is the InChIKey of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is GTUPFBVBFYIBQN-INIZCTEOSA-N. The full InChI is InChI=1S/C25H26F3N7O2S/c26-25(27,28)19-8-5-15(11-29-19)32-24-34-31-12-35(24)16-6-7-18-17(9-16)20(22(37)30-10-13-1-2-13)23(38-18)33-21(36)14-3-4-14/h5,8,11-14,16H,1-4,6-7,9-10H2,(H,30,37)(H,32,34)(H,33,36)/t16-/m0/s1.
What are the key properties of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[[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-[[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 545.59 g/mol, XLogP of 4.72, 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-[[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 146278584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).