(3S)-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-3-(3,5-difluorophenyl)-N-(2-ethyl-3-fluorophenyl)propanamide

C27H23F3N4O2 — CID 139397890

IUPAC(3S)-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-3-(3,5-difluorophenyl)-N-(2-ethyl-3-fluorophenyl)propanamide
SMILESCCc1c(F)cccc1NC(=O)C[C@@H](c1ccc(-n2ccc(N)nc2=O)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C27H23F3N4O2/c1-2-21-23(30)4-3-5-24(21)32-26(35)15-22(17-12-18(28)14-19(29)13-17)16-6-8-20(9-7-16)34-11-10-25(31)33-27(34)36/h3-14,22H,2,15H2,1H3,(H,32,35)(H2,31,33,36)/t22-/m0/s1
InChIKeyIWDGPIFWDXJGIL-QFIPXVFZSA-N
MW492.50 g/mol
LogP4.96
Rot. Bonds7

About (3S)-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-3-(3,5-difluorophenyl)-N-(2-ethyl-3-fluorophenyl)propanamide

(3S)-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-3-(3,5-difluorophenyl)-N-(2-ethyl-3-fluorophenyl)propanamide (PubChem CID 139397890) has the molecular formula C27H23F3N4O2 and a molecular weight of 492.50 g/mol. Its IUPAC name is (3S)-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-3-(3,5-difluorophenyl)-N-(2-ethyl-3-fluorophenyl)propanamide.

Molecular Properties

Compound Name(3S)-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-3-(3,5-difluorophenyl)-N-(2-ethyl-3-fluorophenyl)propanamide
PubChem CID139397890
Molecular FormulaC27H23F3N4O2
Molecular Weight492.50 g/mol
Exact Mass492.18
IUPAC Name(3S)-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-3-(3,5-difluorophenyl)-N-(2-ethyl-3-fluorophenyl)propanamide
SMILESCCc1c(F)cccc1NC(=O)C[C@@H](c1ccc(-n2ccc(N)nc2=O)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C27H23F3N4O2/c1-2-21-23(30)4-3-5-24(21)32-26(35)15-22(17-12-18(28)14-19(29)13-17)16-6-8-20(9-7-16)34-11-10-25(31)33-27(34)36/h3-14,22H,2,15H2,1H3,(H,32,35)(H2,31,33,36)/t22-/m0/s1
InChIKeyIWDGPIFWDXJGIL-QFIPXVFZSA-N
XLogP4.96
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-3-(3,5-difluorophenyl)-N-(2-ethyl-3-fluorophenyl)propanamide?
The IUPAC name of (3S)-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-3-(3,5-difluorophenyl)-N-(2-ethyl-3-fluorophenyl)propanamide (CID 139397890) is (3S)-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-3-(3,5-difluorophenyl)-N-(2-ethyl-3-fluorophenyl)propanamide.
What is the SMILES notation for (3S)-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-3-(3,5-difluorophenyl)-N-(2-ethyl-3-fluorophenyl)propanamide?
The canonical SMILES for (3S)-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-3-(3,5-difluorophenyl)-N-(2-ethyl-3-fluorophenyl)propanamide is CCc1c(F)cccc1NC(=O)C[C@@H](c1ccc(-n2ccc(N)nc2=O)cc1)c1cc(F)cc(F)c1.
What is the InChIKey of (3S)-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-3-(3,5-difluorophenyl)-N-(2-ethyl-3-fluorophenyl)propanamide?
The InChIKey is IWDGPIFWDXJGIL-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H23F3N4O2/c1-2-21-23(30)4-3-5-24(21)32-26(35)15-22(17-12-18(28)14-19(29)13-17)16-6-8-20(9-7-16)34-11-10-25(31)33-27(34)36/h3-14,22H,2,15H2,1H3,(H,32,35)(H2,31,33,36)/t22-/m0/s1.
What are the key properties of (3S)-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-3-(3,5-difluorophenyl)-N-(2-ethyl-3-fluorophenyl)propanamide?
(3S)-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-3-(3,5-difluorophenyl)-N-(2-ethyl-3-fluorophenyl)propanamide has a molecular weight of 492.50 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(4-amino-2-oxopyrimidin-1-yl)phenyl]-3-(3,5-difluorophenyl)-N-(2-ethyl-3-fluorophenyl)propanamide is sourced from PubChem (CID 139397890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).