N-(2,4-difluorophenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide

C22H19F3N4O2S — CID 135631349

IUPACN-(2,4-difluorophenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(c(=O)[nH]1)CN(Cc1ccc(F)cc1)CC2)Nc1ccc(F)cc1F
InChIInChI=1S/C22H19F3N4O2S/c23-14-3-1-13(2-4-14)10-29-8-7-18-16(11-29)21(31)28-22(27-18)32-12-20(30)26-19-6-5-15(24)9-17(19)25/h1-6,9H,7-8,10-12H2,(H,26,30)(H,27,28,31)
InChIKeyDDVPRTXAMVEZDC-UHFFFAOYSA-N
MW460.48 g/mol
LogP3.48
Rot. Bonds6

About N-(2,4-difluorophenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(2,4-difluorophenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135631349) has the molecular formula C22H19F3N4O2S and a molecular weight of 460.48 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID135631349
Molecular FormulaC22H19F3N4O2S
Molecular Weight460.48 g/mol
Exact Mass460.12
IUPAC NameN-(2,4-difluorophenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(c(=O)[nH]1)CN(Cc1ccc(F)cc1)CC2)Nc1ccc(F)cc1F
InChIInChI=1S/C22H19F3N4O2S/c23-14-3-1-13(2-4-14)10-29-8-7-18-16(11-29)21(31)28-22(27-18)32-12-20(30)26-19-6-5-15(24)9-17(19)25/h1-6,9H,7-8,10-12H2,(H,26,30)(H,27,28,31)
InChIKeyDDVPRTXAMVEZDC-UHFFFAOYSA-N
XLogP3.48
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(2,4-difluorophenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 135631349) is N-(2,4-difluorophenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide is O=C(CSc1nc2c(c(=O)[nH]1)CN(Cc1ccc(F)cc1)CC2)Nc1ccc(F)cc1F.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is DDVPRTXAMVEZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2S/c23-14-3-1-13(2-4-14)10-29-8-7-18-16(11-29)21(31)28-22(27-18)32-12-20(30)26-19-6-5-15(24)9-17(19)25/h1-6,9H,7-8,10-12H2,(H,26,30)(H,27,28,31).
What are the key properties of N-(2,4-difluorophenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(2,4-difluorophenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 460.48 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135631349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).