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

C25H28FN7O2S — CID 146278727

IUPAC(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[(6-fluoro-2-methyl-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1nc(F)ccc1Nc1nncn1[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1
InChIInChI=1S/C25H28FN7O2S/c1-13-18(7-9-20(26)29-13)30-25-32-28-12-33(25)16-6-8-19-17(10-16)21(23(35)27-11-14-2-3-14)24(36-19)31-22(34)15-4-5-15/h7,9,12,14-16H,2-6,8,10-11H2,1H3,(H,27,35)(H,30,32)(H,31,34)/t16-/m0/s1
InChIKeyUIHUNOUDBHXZAT-INIZCTEOSA-N
MW509.61 g/mol
LogP4.14
Rot. Bonds8

About (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[(6-fluoro-2-methyl-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-fluoro-2-methyl-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 146278727) has the molecular formula C25H28FN7O2S and a molecular weight of 509.61 g/mol. Its IUPAC name is (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[(6-fluoro-2-methyl-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-fluoro-2-methyl-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID146278727
Molecular FormulaC25H28FN7O2S
Molecular Weight509.61 g/mol
Exact Mass509.20
IUPAC Name(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[(6-fluoro-2-methyl-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1nc(F)ccc1Nc1nncn1[C@H]1CCc2sc(NC(=O)C3CC3)c(C(=O)NCC3CC3)c2C1
InChIInChI=1S/C25H28FN7O2S/c1-13-18(7-9-20(26)29-13)30-25-32-28-12-33(25)16-6-8-19-17(10-16)21(23(35)27-11-14-2-3-14)24(36-19)31-22(34)15-4-5-15/h7,9,12,14-16H,2-6,8,10-11H2,1H3,(H,27,35)(H,30,32)(H,31,34)/t16-/m0/s1
InChIKeyUIHUNOUDBHXZAT-INIZCTEOSA-N
XLogP4.14
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[(6-fluoro-2-methyl-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-fluoro-2-methyl-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 146278727) is (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[(6-fluoro-2-methyl-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-fluoro-2-methyl-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-fluoro-2-methyl-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1nc(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-[(6-fluoro-2-methyl-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is UIHUNOUDBHXZAT-INIZCTEOSA-N. The full InChI is InChI=1S/C25H28FN7O2S/c1-13-18(7-9-20(26)29-13)30-25-32-28-12-33(25)16-6-8-19-17(10-16)21(23(35)27-11-14-2-3-14)24(36-19)31-22(34)15-4-5-15/h7,9,12,14-16H,2-6,8,10-11H2,1H3,(H,27,35)(H,30,32)(H,31,34)/t16-/m0/s1.
What are the key properties of (5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-[(6-fluoro-2-methyl-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-fluoro-2-methyl-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 509.61 g/mol, XLogP of 4.14, 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-fluoro-2-methyl-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 146278727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).