1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[3-(piperidin-4-ylmethyl)quinoxalin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide

C29H26F2N6O2 — CID 67476213

IUPAC1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[3-(piperidin-4-ylmethyl)quinoxalin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide
SMILESO=C(NCC#Cc1ccc2ncc(CC3CCNCC3)nc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C29H26F2N6O2/c30-24-5-3-21(13-25(24)31)17-37-18-33-16-23(29(37)39)28(38)34-9-1-2-19-4-6-26-27(14-19)36-22(15-35-26)12-20-7-10-32-11-8-20/h3-6,13-16,18,20,32H,7-12,17H2,(H,34,38)
InChIKeyGMKGCRHMCIORDY-UHFFFAOYSA-N
MW528.56 g/mol
LogP2.84
Rot. Bonds6

About 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[3-(piperidin-4-ylmethyl)quinoxalin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide

1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[3-(piperidin-4-ylmethyl)quinoxalin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide (PubChem CID 67476213) has the molecular formula C29H26F2N6O2 and a molecular weight of 528.56 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[3-(piperidin-4-ylmethyl)quinoxalin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[3-(piperidin-4-ylmethyl)quinoxalin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide
PubChem CID67476213
Molecular FormulaC29H26F2N6O2
Molecular Weight528.56 g/mol
Exact Mass528.21
IUPAC Name1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[3-(piperidin-4-ylmethyl)quinoxalin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide
SMILESO=C(NCC#Cc1ccc2ncc(CC3CCNCC3)nc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C29H26F2N6O2/c30-24-5-3-21(13-25(24)31)17-37-18-33-16-23(29(37)39)28(38)34-9-1-2-19-4-6-26-27(14-19)36-22(15-35-26)12-20-7-10-32-11-8-20/h3-6,13-16,18,20,32H,7-12,17H2,(H,34,38)
InChIKeyGMKGCRHMCIORDY-UHFFFAOYSA-N
XLogP2.84
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.56
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[3-(piperidin-4-ylmethyl)quinoxalin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[3-(piperidin-4-ylmethyl)quinoxalin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide (CID 67476213) is 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[3-(piperidin-4-ylmethyl)quinoxalin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[3-(piperidin-4-ylmethyl)quinoxalin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[3-(piperidin-4-ylmethyl)quinoxalin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide is O=C(NCC#Cc1ccc2ncc(CC3CCNCC3)nc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[3-(piperidin-4-ylmethyl)quinoxalin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide?
The InChIKey is GMKGCRHMCIORDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N6O2/c30-24-5-3-21(13-25(24)31)17-37-18-33-16-23(29(37)39)28(38)34-9-1-2-19-4-6-26-27(14-19)36-22(15-35-26)12-20-7-10-32-11-8-20/h3-6,13-16,18,20,32H,7-12,17H2,(H,34,38).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[3-(piperidin-4-ylmethyl)quinoxalin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide?
1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[3-(piperidin-4-ylmethyl)quinoxalin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide has a molecular weight of 528.56 g/mol, XLogP of 2.84, 6 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]-6-oxo-N-[3-[3-(piperidin-4-ylmethyl)quinoxalin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 67476213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).