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

C29H29ClF2N4O2S — CID 24954395

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

N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 24954395) has the molecular formula C29H29ClF2N4O2S and a molecular weight of 571.09 g/mol. Its IUPAC name is N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 24954395
• Molecular Formula: C29H29ClF2N4O2S
• Molecular Weight: 571.09 g/mol
• Exact Mass: 570.17
• IUPAC Name: N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
• SMILES: CNC1CCC(N(Cc2cc(-c3ccnc(N)c3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
• InChI: InChI=1S/C29H29ClF2N4O2S/c1-34-19-4-6-20(7-5-19)36(29(37)28-26(30)25-21(31)8-9-22(32)27(25)39-28)15-18-13-16(3-10-23(18)38-2)17-11-12-35-24(33)14-17/h3,8-14,19-20,34H,4-7,15H2,1-2H3,(H2,33,35)
• InChIKey: RVGGXGNHPXPLBL-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 80.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.09
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 24954395) is N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3ccnc(N)c3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.

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

The InChIKey is RVGGXGNHPXPLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF2N4O2S/c1-34-19-4-6-20(7-5-19)36(29(37)28-26(30)25-21(31)8-9-22(32)27(25)39-28)15-18-13-16(3-10-23(18)38-2)17-11-12-35-24(33)14-17/h3,8-14,19-20,34H,4-7,15H2,1-2H3,(H2,33,35).

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

N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 571.09 g/mol, XLogP of 6.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(2-amino-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24954395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).