1-acetyl-3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile

C23H21F3N6O2 — CID 165407456

IUPAC1-acetyl-3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile
SMILESCC(=O)N1CCC(C#N)(c2cc3c(NCc4cccc(C(F)F)c4F)ncnc3n(C)c2=O)C1
InChIInChI=1S/C23H21F3N6O2/c1-13(33)32-7-6-23(10-27,11-32)17-8-16-20(29-12-30-21(16)31(2)22(17)34)28-9-14-4-3-5-15(18(14)24)19(25)26/h3-5,8,12,19H,6-7,9,11H2,1-2H3,(H,28,29,30)
InChIKeyGZOXYVSWJPFIRA-UHFFFAOYSA-N
MW470.46 g/mol
LogP3.03
Rot. Bonds5

About 1-acetyl-3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile

1-acetyl-3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile (PubChem CID 165407456) has the molecular formula C23H21F3N6O2 and a molecular weight of 470.46 g/mol. Its IUPAC name is 1-acetyl-3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-acetyl-3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile
PubChem CID165407456
Molecular FormulaC23H21F3N6O2
Molecular Weight470.46 g/mol
Exact Mass470.17
IUPAC Name1-acetyl-3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile
SMILESCC(=O)N1CCC(C#N)(c2cc3c(NCc4cccc(C(F)F)c4F)ncnc3n(C)c2=O)C1
InChIInChI=1S/C23H21F3N6O2/c1-13(33)32-7-6-23(10-27,11-32)17-8-16-20(29-12-30-21(16)31(2)22(17)34)28-9-14-4-3-5-15(18(14)24)19(25)26/h3-5,8,12,19H,6-7,9,11H2,1-2H3,(H,28,29,30)
InChIKeyGZOXYVSWJPFIRA-UHFFFAOYSA-N
XLogP3.03
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile?
The IUPAC name of 1-acetyl-3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile (CID 165407456) is 1-acetyl-3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-acetyl-3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile?
The canonical SMILES for 1-acetyl-3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile is CC(=O)N1CCC(C#N)(c2cc3c(NCc4cccc(C(F)F)c4F)ncnc3n(C)c2=O)C1.
What is the InChIKey of 1-acetyl-3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile?
The InChIKey is GZOXYVSWJPFIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O2/c1-13(33)32-7-6-23(10-27,11-32)17-8-16-20(29-12-30-21(16)31(2)22(17)34)28-9-14-4-3-5-15(18(14)24)19(25)26/h3-5,8,12,19H,6-7,9,11H2,1-2H3,(H,28,29,30).
What are the key properties of 1-acetyl-3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile?
1-acetyl-3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile has a molecular weight of 470.46 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 165407456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).