N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C29H29ClF2N4O2S — CID 59683525

IUPACN-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccc(N)nc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
InChIInChI=1S/C29H29ClF2N4O2S/c1-34-19-5-7-20(8-6-19)36(29(37)28-26(30)25-21(31)9-10-22(32)27(25)39-28)15-18-13-16(3-11-23(18)38-2)17-4-12-24(33)35-14-17/h3-4,9-14,19-20,34H,5-8,15H2,1-2H3,(H2,33,35)
InChIKeyGBHYGAHOFPOCJX-UHFFFAOYSA-N
MW571.09 g/mol
LogP6.66
Rot. Bonds7

About N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 59683525) has the molecular formula C29H29ClF2N4O2S and a molecular weight of 571.09 g/mol. Its IUPAC name is N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID59683525
Molecular FormulaC29H29ClF2N4O2S
Molecular Weight571.09 g/mol
Exact Mass570.17
IUPAC NameN-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccc(N)nc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
InChIInChI=1S/C29H29ClF2N4O2S/c1-34-19-5-7-20(8-6-19)36(29(37)28-26(30)25-21(31)9-10-22(32)27(25)39-28)15-18-13-16(3-11-23(18)38-2)17-4-12-24(33)35-14-17/h3-4,9-14,19-20,34H,5-8,15H2,1-2H3,(H2,33,35)
InChIKeyGBHYGAHOFPOCJX-UHFFFAOYSA-N
XLogP6.66
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.09
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 59683525) is N-[[5-(6-amino-3-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-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3ccc(N)nc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.
What is the InChIKey of N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is GBHYGAHOFPOCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF2N4O2S/c1-34-19-5-7-20(8-6-19)36(29(37)28-26(30)25-21(31)9-10-22(32)27(25)39-28)15-18-13-16(3-11-23(18)38-2)17-4-12-24(33)35-14-17/h3-4,9-14,19-20,34H,5-8,15H2,1-2H3,(H2,33,35).
What are the key properties of N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
N-[[5-(6-amino-3-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-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 59683525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).