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

C30H31F2N5O3 — CID 142470886

IUPACN-(2,2-difluoroethyl)-3-[4-[2-[4-[[(3S)-3-ethanimidoylpyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide
SMILES[H]/N=C(\C)[C@H]1CCN(Cc2ccc(C#Cc3ccc(CC(C(=O)NCC(F)F)c4nc[nH]c(=O)c4O)cc3)cc2)C1
InChIInChI=1S/C30H31F2N5O3/c1-19(33)24-12-13-37(17-24)16-23-10-6-21(7-11-23)3-2-20-4-8-22(9-5-20)14-25(29(39)34-15-26(31)32)27-28(38)30(40)36-18-35-27/h4-11,18,24-26,33,38H,12-17H2,1H3,(H,34,39)(H,35,36,40)/b33-19+/t24-,25?/m0/s1
InChIKeyJCIHXQHRQLYWEV-UEUMNWKQSA-N
MW547.61 g/mol
LogP3.44
Rot. Bonds9

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

N-(2,2-difluoroethyl)-3-[4-[2-[4-[[(3S)-3-ethanimidoylpyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide (PubChem CID 142470886) has the molecular formula C30H31F2N5O3 and a molecular weight of 547.61 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-3-[4-[2-[4-[[(3S)-3-ethanimidoylpyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-3-[4-[2-[4-[[(3S)-3-ethanimidoylpyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide
PubChem CID142470886
Molecular FormulaC30H31F2N5O3
Molecular Weight547.61 g/mol
Exact Mass547.24
IUPAC NameN-(2,2-difluoroethyl)-3-[4-[2-[4-[[(3S)-3-ethanimidoylpyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide
SMILES[H]/N=C(\C)[C@H]1CCN(Cc2ccc(C#Cc3ccc(CC(C(=O)NCC(F)F)c4nc[nH]c(=O)c4O)cc3)cc2)C1
InChIInChI=1S/C30H31F2N5O3/c1-19(33)24-12-13-37(17-24)16-23-10-6-21(7-11-23)3-2-20-4-8-22(9-5-20)14-25(29(39)34-15-26(31)32)27-28(38)30(40)36-18-35-27/h4-11,18,24-26,33,38H,12-17H2,1H3,(H,34,39)(H,35,36,40)/b33-19+/t24-,25?/m0/s1
InChIKeyJCIHXQHRQLYWEV-UEUMNWKQSA-N
XLogP3.44
TPSA122.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-3-[4-[2-[4-[[(3S)-3-ethanimidoylpyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide?
The IUPAC name of N-(2,2-difluoroethyl)-3-[4-[2-[4-[[(3S)-3-ethanimidoylpyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide (CID 142470886) is N-(2,2-difluoroethyl)-3-[4-[2-[4-[[(3S)-3-ethanimidoylpyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-3-[4-[2-[4-[[(3S)-3-ethanimidoylpyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide?
The canonical SMILES for N-(2,2-difluoroethyl)-3-[4-[2-[4-[[(3S)-3-ethanimidoylpyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide is [H]/N=C(\C)[C@H]1CCN(Cc2ccc(C#Cc3ccc(CC(C(=O)NCC(F)F)c4nc[nH]c(=O)c4O)cc3)cc2)C1.
What is the InChIKey of N-(2,2-difluoroethyl)-3-[4-[2-[4-[[(3S)-3-ethanimidoylpyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide?
The InChIKey is JCIHXQHRQLYWEV-UEUMNWKQSA-N. The full InChI is InChI=1S/C30H31F2N5O3/c1-19(33)24-12-13-37(17-24)16-23-10-6-21(7-11-23)3-2-20-4-8-22(9-5-20)14-25(29(39)34-15-26(31)32)27-28(38)30(40)36-18-35-27/h4-11,18,24-26,33,38H,12-17H2,1H3,(H,34,39)(H,35,36,40)/b33-19+/t24-,25?/m0/s1.
What are the key properties of N-(2,2-difluoroethyl)-3-[4-[2-[4-[[(3S)-3-ethanimidoylpyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide?
N-(2,2-difluoroethyl)-3-[4-[2-[4-[[(3S)-3-ethanimidoylpyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide has a molecular weight of 547.61 g/mol, XLogP of 3.44, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-3-[4-[2-[4-[[(3S)-3-ethanimidoylpyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propanamide is sourced from PubChem (CID 142470886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).