2-[4-[5-(3,4-difluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide

C29H26F2N4O3S — CID 46084580

IUPAC2-[4-[5-(3,4-difluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cccnc2N2CCN(C(=O)c3ccc(-c4ccc(F)c(F)c4)s3)CC2)cc1
InChIInChI=1S/C29H26F2N4O3S/c1-38-21-7-4-19(5-8-21)18-33-28(36)22-3-2-12-32-27(22)34-13-15-35(16-14-34)29(37)26-11-10-25(39-26)20-6-9-23(30)24(31)17-20/h2-12,17H,13-16,18H2,1H3,(H,33,36)
InChIKeyKFAMICANJFWPSI-UHFFFAOYSA-N
MW548.62 g/mol
LogP4.99
Rot. Bonds7

About 2-[4-[5-(3,4-difluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide

2-[4-[5-(3,4-difluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide (PubChem CID 46084580) has the molecular formula C29H26F2N4O3S and a molecular weight of 548.62 g/mol. Its IUPAC name is 2-[4-[5-(3,4-difluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-[5-(3,4-difluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
PubChem CID46084580
Molecular FormulaC29H26F2N4O3S
Molecular Weight548.62 g/mol
Exact Mass548.17
IUPAC Name2-[4-[5-(3,4-difluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cccnc2N2CCN(C(=O)c3ccc(-c4ccc(F)c(F)c4)s3)CC2)cc1
InChIInChI=1S/C29H26F2N4O3S/c1-38-21-7-4-19(5-8-21)18-33-28(36)22-3-2-12-32-27(22)34-13-15-35(16-14-34)29(37)26-11-10-25(39-26)20-6-9-23(30)24(31)17-20/h2-12,17H,13-16,18H2,1H3,(H,33,36)
InChIKeyKFAMICANJFWPSI-UHFFFAOYSA-N
XLogP4.99
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(3,4-difluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-[4-[5-(3,4-difluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide (CID 46084580) is 2-[4-[5-(3,4-difluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-[5-(3,4-difluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-[5-(3,4-difluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide is COc1ccc(CNC(=O)c2cccnc2N2CCN(C(=O)c3ccc(-c4ccc(F)c(F)c4)s3)CC2)cc1.
What is the InChIKey of 2-[4-[5-(3,4-difluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide?
The InChIKey is KFAMICANJFWPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N4O3S/c1-38-21-7-4-19(5-8-21)18-33-28(36)22-3-2-12-32-27(22)34-13-15-35(16-14-34)29(37)26-11-10-25(39-26)20-6-9-23(30)24(31)17-20/h2-12,17H,13-16,18H2,1H3,(H,33,36).
What are the key properties of 2-[4-[5-(3,4-difluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide?
2-[4-[5-(3,4-difluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide has a molecular weight of 548.62 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(3,4-difluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 46084580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).