3-chloro-4,7-difluoro-N-[[2-methoxy-5-[2-(methylamino)-4-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C30H31ClF2N4O2S — CID 24954040

About 3-chloro-4,7-difluoro-N-[[2-methoxy-5-[2-(methylamino)-4-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

3-chloro-4,7-difluoro-N-[[2-methoxy-5-[2-(methylamino)-4-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 24954040) has the molecular formula C30H31ClF2N4O2S and a molecular weight of 585.12 g/mol. Its IUPAC name is 3-chloro-4,7-difluoro-N-[[2-methoxy-5-[2-(methylamino)-4-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-4,7-difluoro-N-[[2-methoxy-5-[2-(methylamino)-4-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 24954040
• Molecular Formula: C30H31ClF2N4O2S
• Molecular Weight: 585.12 g/mol
• Exact Mass: 584.18
• IUPAC Name: 3-chloro-4,7-difluoro-N-[[2-methoxy-5-[2-(methylamino)-4-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
• SMILES: CNc1cc(-c2ccc(OC)c(CN(C(=O)c3sc4c(F)ccc(F)c4c3Cl)C3CCC(NC)CC3)c2)ccn1
• InChI: InChI=1S/C30H31ClF2N4O2S/c1-34-20-5-7-21(8-6-20)37(30(38)29-27(31)26-22(32)9-10-23(33)28(26)40-29)16-19-14-17(4-11-24(19)39-3)18-12-13-36-25(15-18)35-2/h4,9-15,20-21,34H,5-8,16H2,1-3H3,(H,35,36)
• InChIKey: DSHVETNRGREDPA-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.12
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,7-difluoro-N-[[2-methoxy-5-[2-(methylamino)-4-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-4,7-difluoro-N-[[2-methoxy-5-[2-(methylamino)-4-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 24954040) is 3-chloro-4,7-difluoro-N-[[2-methoxy-5-[2-(methylamino)-4-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-4,7-difluoro-N-[[2-methoxy-5-[2-(methylamino)-4-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-4,7-difluoro-N-[[2-methoxy-5-[2-(methylamino)-4-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNc1cc(-c2ccc(OC)c(CN(C(=O)c3sc4c(F)ccc(F)c4c3Cl)C3CCC(NC)CC3)c2)ccn1.

What is the InChIKey of 3-chloro-4,7-difluoro-N-[[2-methoxy-5-[2-(methylamino)-4-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

The InChIKey is DSHVETNRGREDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF2N4O2S/c1-34-20-5-7-21(8-6-20)37(30(38)29-27(31)26-22(32)9-10-23(33)28(26)40-29)16-19-14-17(4-11-24(19)39-3)18-12-13-36-25(15-18)35-2/h4,9-15,20-21,34H,5-8,16H2,1-3H3,(H,35,36).

What are the key properties of 3-chloro-4,7-difluoro-N-[[2-methoxy-5-[2-(methylamino)-4-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

3-chloro-4,7-difluoro-N-[[2-methoxy-5-[2-(methylamino)-4-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 585.12 g/mol, XLogP of 7.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4,7-difluoro-N-[[2-methoxy-5-[2-(methylamino)-4-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24954040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).