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N-[1-[4-(5-acetylthiophen-2-yl)benzoyl]pyrrolidin-3-yl]-2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

C27H26N6O3S — CID 153439132

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[1-[4-(5-acetylthiophen-2-yl)benzoyl]pyrrolidin-3-yl]-2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCC(=O)c1ccc(-c2ccc(C(=O)N3CCC(NC(=O)c4cc(-c5cnn(C)c5)cnc4N)C3)cc2)s1
InChIInChI=1S/C27H26N6O3S/c1-16(34)23-7-8-24(37-23)17-3-5-18(6-4-17)27(36)33-10-9-21(15-33)31-26(35)22-11-19(12-29-25(22)28)20-13-30-32(2)14-20/h3-8,11-14,21H,9-10,15H2,1-2H3,(H2,28,29)(H,31,35)
InChIKeyNPQMKDCYDAJIHC-UHFFFAOYSA-N
MW514.61 g/mol
LogP3.64
Rot. Bonds6

About N-[1-[4-(5-acetylthiophen-2-yl)benzoyl]pyrrolidin-3-yl]-2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

N-[1-[4-(5-acetylthiophen-2-yl)benzoyl]pyrrolidin-3-yl]-2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 153439132) has the molecular formula C27H26N6O3S and a molecular weight of 514.61 g/mol. Its IUPAC name is N-[1-[4-(5-acetylthiophen-2-yl)benzoyl]pyrrolidin-3-yl]-2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(5-acetylthiophen-2-yl)benzoyl]pyrrolidin-3-yl]-2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
PubChem CID153439132
Molecular FormulaC27H26N6O3S
Molecular Weight514.61 g/mol
Exact Mass514.18
IUPAC NameN-[1-[4-(5-acetylthiophen-2-yl)benzoyl]pyrrolidin-3-yl]-2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCC(=O)c1ccc(-c2ccc(C(=O)N3CCC(NC(=O)c4cc(-c5cnn(C)c5)cnc4N)C3)cc2)s1
InChIInChI=1S/C27H26N6O3S/c1-16(34)23-7-8-24(37-23)17-3-5-18(6-4-17)27(36)33-10-9-21(15-33)31-26(35)22-11-19(12-29-25(22)28)20-13-30-32(2)14-20/h3-8,11-14,21H,9-10,15H2,1-2H3,(H2,28,29)(H,31,35)
InChIKeyNPQMKDCYDAJIHC-UHFFFAOYSA-N
XLogP3.64
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(5-acetylthiophen-2-yl)benzoyl]pyrrolidin-3-yl]-2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The IUPAC name of N-[1-[4-(5-acetylthiophen-2-yl)benzoyl]pyrrolidin-3-yl]-2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (CID 153439132) is N-[1-[4-(5-acetylthiophen-2-yl)benzoyl]pyrrolidin-3-yl]-2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[1-[4-(5-acetylthiophen-2-yl)benzoyl]pyrrolidin-3-yl]-2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[1-[4-(5-acetylthiophen-2-yl)benzoyl]pyrrolidin-3-yl]-2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is CC(=O)c1ccc(-c2ccc(C(=O)N3CCC(NC(=O)c4cc(-c5cnn(C)c5)cnc4N)C3)cc2)s1.
What is the InChIKey of N-[1-[4-(5-acetylthiophen-2-yl)benzoyl]pyrrolidin-3-yl]-2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The InChIKey is NPQMKDCYDAJIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3S/c1-16(34)23-7-8-24(37-23)17-3-5-18(6-4-17)27(36)33-10-9-21(15-33)31-26(35)22-11-19(12-29-25(22)28)20-13-30-32(2)14-20/h3-8,11-14,21H,9-10,15H2,1-2H3,(H2,28,29)(H,31,35).
What are the key properties of N-[1-[4-(5-acetylthiophen-2-yl)benzoyl]pyrrolidin-3-yl]-2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
N-[1-[4-(5-acetylthiophen-2-yl)benzoyl]pyrrolidin-3-yl]-2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 514.61 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(5-acetylthiophen-2-yl)benzoyl]pyrrolidin-3-yl]-2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 153439132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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