N-[3-[(S)-(pyridin-2-ylamino)-[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide

C26H22F3N3O2S — CID 93479971

About N-[3-[(S)-(pyridin-2-ylamino)-[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide

N-[3-[(S)-(pyridin-2-ylamino)-[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (PubChem CID 93479971) has the molecular formula C26H22F3N3O2S and a molecular weight of 497.54 g/mol. Its IUPAC name is N-[3-[(S)-(pyridin-2-ylamino)-[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(S)-(pyridin-2-ylamino)-[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
• PubChem CID: 93479971
• Molecular Formula: C26H22F3N3O2S
• Molecular Weight: 497.54 g/mol
• Exact Mass: 497.14
• IUPAC Name: N-[3-[(S)-(pyridin-2-ylamino)-[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
• SMILES: O=C(Nc1sc2c(c1[C@@H](Nc1ccccn1)c1ccc(C(F)(F)F)cc1)CCCC2)c1ccco1
• InChI: InChI=1S/C26H22F3N3O2S/c27-26(28,29)17-12-10-16(11-13-17)23(31-21-9-3-4-14-30-21)22-18-6-1-2-8-20(18)35-25(22)32-24(33)19-7-5-15-34-19/h3-5,7,9-15,23H,1-2,6,8H2,(H,30,31)(H,32,33)/t23-/m0/s1
• InChIKey: VPVNLDVJCBATIP-QHCPKHFHSA-N
• XLogP: 7.09
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.54
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[(S)-(pyridin-2-ylamino)-[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

The IUPAC name of N-[3-[(S)-(pyridin-2-ylamino)-[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (CID 93479971) is N-[3-[(S)-(pyridin-2-ylamino)-[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[3-[(S)-(pyridin-2-ylamino)-[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[3-[(S)-(pyridin-2-ylamino)-[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is O=C(Nc1sc2c(c1[C@@H](Nc1ccccn1)c1ccc(C(F)(F)F)cc1)CCCC2)c1ccco1.

What is the InChIKey of N-[3-[(S)-(pyridin-2-ylamino)-[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

The InChIKey is VPVNLDVJCBATIP-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H22F3N3O2S/c27-26(28,29)17-12-10-16(11-13-17)23(31-21-9-3-4-14-30-21)22-18-6-1-2-8-20(18)35-25(22)32-24(33)19-7-5-15-34-19/h3-5,7,9-15,23H,1-2,6,8H2,(H,30,31)(H,32,33)/t23-/m0/s1.

What are the key properties of N-[3-[(S)-(pyridin-2-ylamino)-[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?

N-[3-[(S)-(pyridin-2-ylamino)-[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide has a molecular weight of 497.54 g/mol, XLogP of 7.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(S)-(pyridin-2-ylamino)-[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 93479971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).