1-[(3,4-difluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pent-2-ynyl]-2-oxopyridine-3-carboxamide

C23H21F2N5O3 — CID 59362434

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pent-2-ynyl]-2-oxopyridine-3-carboxamide
SMILESCOc1ccnc(NCCC#CCNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1
InChIInChI=1S/C23H21F2N5O3/c1-33-20-9-12-28-23(29-20)27-11-4-2-3-10-26-21(31)17-6-5-13-30(22(17)32)15-16-7-8-18(24)19(25)14-16/h5-9,12-14H,4,10-11,15H2,1H3,(H,26,31)(H,27,28,29)
InChIKeyMUPKDDDPMOIBME-UHFFFAOYSA-N
MW453.45 g/mol
LogP2.21
Rot. Bonds8

About 1-[(3,4-difluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pent-2-ynyl]-2-oxopyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pent-2-ynyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362434) has the molecular formula C23H21F2N5O3 and a molecular weight of 453.45 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pent-2-ynyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pent-2-ynyl]-2-oxopyridine-3-carboxamide
PubChem CID59362434
Molecular FormulaC23H21F2N5O3
Molecular Weight453.45 g/mol
Exact Mass453.16
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pent-2-ynyl]-2-oxopyridine-3-carboxamide
SMILESCOc1ccnc(NCCC#CCNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1
InChIInChI=1S/C23H21F2N5O3/c1-33-20-9-12-28-23(29-20)27-11-4-2-3-10-26-21(31)17-6-5-13-30(22(17)32)15-16-7-8-18(24)19(25)14-16/h5-9,12-14H,4,10-11,15H2,1H3,(H,26,31)(H,27,28,29)
InChIKeyMUPKDDDPMOIBME-UHFFFAOYSA-N
XLogP2.21
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pent-2-ynyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pent-2-ynyl]-2-oxopyridine-3-carboxamide (CID 59362434) is 1-[(3,4-difluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pent-2-ynyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pent-2-ynyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pent-2-ynyl]-2-oxopyridine-3-carboxamide is COc1ccnc(NCCC#CCNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pent-2-ynyl]-2-oxopyridine-3-carboxamide?
The InChIKey is MUPKDDDPMOIBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O3/c1-33-20-9-12-28-23(29-20)27-11-4-2-3-10-26-21(31)17-6-5-13-30(22(17)32)15-16-7-8-18(24)19(25)14-16/h5-9,12-14H,4,10-11,15H2,1H3,(H,26,31)(H,27,28,29).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pent-2-ynyl]-2-oxopyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pent-2-ynyl]-2-oxopyridine-3-carboxamide has a molecular weight of 453.45 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pent-2-ynyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).