N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(tetrazol-1-ylmethyl)phenyl]ethynyl]phenyl]propanamide

C25H21F2N7O3 — CID 142470902

IUPACN-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(tetrazol-1-ylmethyl)phenyl]ethynyl]phenyl]propanamide
SMILESO=C(NCC(F)F)C(Cc1ccc(C#Cc2ccc(Cn3cnnn3)cc2)cc1)c1nc[nH]c(=O)c1O
InChIInChI=1S/C25H21F2N7O3/c26-21(27)12-28-24(36)20(22-23(35)25(37)30-14-29-22)11-18-7-3-16(4-8-18)1-2-17-5-9-19(10-6-17)13-34-15-31-32-33-34/h3-10,14-15,20-21,35H,11-13H2,(H,28,36)(H,29,30,37)
InChIKeyNOPQKUXGKSZQNW-UHFFFAOYSA-N
MW505.49 g/mol
LogP1.62
Rot. Bonds8

About N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(tetrazol-1-ylmethyl)phenyl]ethynyl]phenyl]propanamide

N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(tetrazol-1-ylmethyl)phenyl]ethynyl]phenyl]propanamide (PubChem CID 142470902) has the molecular formula C25H21F2N7O3 and a molecular weight of 505.49 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(tetrazol-1-ylmethyl)phenyl]ethynyl]phenyl]propanamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(tetrazol-1-ylmethyl)phenyl]ethynyl]phenyl]propanamide
PubChem CID142470902
Molecular FormulaC25H21F2N7O3
Molecular Weight505.49 g/mol
Exact Mass505.17
IUPAC NameN-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(tetrazol-1-ylmethyl)phenyl]ethynyl]phenyl]propanamide
SMILESO=C(NCC(F)F)C(Cc1ccc(C#Cc2ccc(Cn3cnnn3)cc2)cc1)c1nc[nH]c(=O)c1O
InChIInChI=1S/C25H21F2N7O3/c26-21(27)12-28-24(36)20(22-23(35)25(37)30-14-29-22)11-18-7-3-16(4-8-18)1-2-17-5-9-19(10-6-17)13-34-15-31-32-33-34/h3-10,14-15,20-21,35H,11-13H2,(H,28,36)(H,29,30,37)
InChIKeyNOPQKUXGKSZQNW-UHFFFAOYSA-N
XLogP1.62
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.49
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(tetrazol-1-ylmethyl)phenyl]ethynyl]phenyl]propanamide?
The IUPAC name of N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(tetrazol-1-ylmethyl)phenyl]ethynyl]phenyl]propanamide (CID 142470902) is N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(tetrazol-1-ylmethyl)phenyl]ethynyl]phenyl]propanamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(tetrazol-1-ylmethyl)phenyl]ethynyl]phenyl]propanamide?
The canonical SMILES for N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(tetrazol-1-ylmethyl)phenyl]ethynyl]phenyl]propanamide is O=C(NCC(F)F)C(Cc1ccc(C#Cc2ccc(Cn3cnnn3)cc2)cc1)c1nc[nH]c(=O)c1O.
What is the InChIKey of N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(tetrazol-1-ylmethyl)phenyl]ethynyl]phenyl]propanamide?
The InChIKey is NOPQKUXGKSZQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N7O3/c26-21(27)12-28-24(36)20(22-23(35)25(37)30-14-29-22)11-18-7-3-16(4-8-18)1-2-17-5-9-19(10-6-17)13-34-15-31-32-33-34/h3-10,14-15,20-21,35H,11-13H2,(H,28,36)(H,29,30,37).
What are the key properties of N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(tetrazol-1-ylmethyl)phenyl]ethynyl]phenyl]propanamide?
N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(tetrazol-1-ylmethyl)phenyl]ethynyl]phenyl]propanamide has a molecular weight of 505.49 g/mol, XLogP of 1.62, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(tetrazol-1-ylmethyl)phenyl]ethynyl]phenyl]propanamide is sourced from PubChem (CID 142470902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).