5-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-5-morpholin-2-yl-7-oxo-6H-pyrido[4,3-d]pyrimidin-8-yl]-1H-pyrazole-3-carbonitrile

C25H23F3N8O2 — CID 175574497

IUPAC5-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-5-morpholin-2-yl-7-oxo-6H-pyrido[4,3-d]pyrimidin-8-yl]-1H-pyrazole-3-carbonitrile
SMILESCc1nc(NC(C)c2cccc(C(F)F)c2F)c2c(C3CNCCO3)[nH]c(=O)c(-c3cc(C#N)n[nH]3)c2n1
InChIInChI=1S/C25H23F3N8O2/c1-11(14-4-3-5-15(20(14)26)23(27)28)31-24-19-21(17-10-30-6-7-38-17)34-25(37)18(22(19)32-12(2)33-24)16-8-13(9-29)35-36-16/h3-5,8,11,17,23,30H,6-7,10H2,1-2H3,(H,34,37)(H,35,36)(H,31,32,33)
InChIKeyHHOZBYBGWDKARR-UHFFFAOYSA-N
MW524.51 g/mol
LogP3.80
Rot. Bonds6

About 5-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-5-morpholin-2-yl-7-oxo-6H-pyrido[4,3-d]pyrimidin-8-yl]-1H-pyrazole-3-carbonitrile

5-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-5-morpholin-2-yl-7-oxo-6H-pyrido[4,3-d]pyrimidin-8-yl]-1H-pyrazole-3-carbonitrile (PubChem CID 175574497) has the molecular formula C25H23F3N8O2 and a molecular weight of 524.51 g/mol. Its IUPAC name is 5-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-5-morpholin-2-yl-7-oxo-6H-pyrido[4,3-d]pyrimidin-8-yl]-1H-pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-5-morpholin-2-yl-7-oxo-6H-pyrido[4,3-d]pyrimidin-8-yl]-1H-pyrazole-3-carbonitrile
PubChem CID175574497
Molecular FormulaC25H23F3N8O2
Molecular Weight524.51 g/mol
Exact Mass524.19
IUPAC Name5-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-5-morpholin-2-yl-7-oxo-6H-pyrido[4,3-d]pyrimidin-8-yl]-1H-pyrazole-3-carbonitrile
SMILESCc1nc(NC(C)c2cccc(C(F)F)c2F)c2c(C3CNCCO3)[nH]c(=O)c(-c3cc(C#N)n[nH]3)c2n1
InChIInChI=1S/C25H23F3N8O2/c1-11(14-4-3-5-15(20(14)26)23(27)28)31-24-19-21(17-10-30-6-7-38-17)34-25(37)18(22(19)32-12(2)33-24)16-8-13(9-29)35-36-16/h3-5,8,11,17,23,30H,6-7,10H2,1-2H3,(H,34,37)(H,35,36)(H,31,32,33)
InChIKeyHHOZBYBGWDKARR-UHFFFAOYSA-N
XLogP3.80
TPSA144.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.51
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-5-morpholin-2-yl-7-oxo-6H-pyrido[4,3-d]pyrimidin-8-yl]-1H-pyrazole-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-5-morpholin-2-yl-7-oxo-6H-pyrido[4,3-d]pyrimidin-8-yl]-1H-pyrazole-3-carbonitrile?
The IUPAC name of 5-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-5-morpholin-2-yl-7-oxo-6H-pyrido[4,3-d]pyrimidin-8-yl]-1H-pyrazole-3-carbonitrile (CID 175574497) is 5-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-5-morpholin-2-yl-7-oxo-6H-pyrido[4,3-d]pyrimidin-8-yl]-1H-pyrazole-3-carbonitrile.
What is the SMILES notation for 5-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-5-morpholin-2-yl-7-oxo-6H-pyrido[4,3-d]pyrimidin-8-yl]-1H-pyrazole-3-carbonitrile?
The canonical SMILES for 5-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-5-morpholin-2-yl-7-oxo-6H-pyrido[4,3-d]pyrimidin-8-yl]-1H-pyrazole-3-carbonitrile is Cc1nc(NC(C)c2cccc(C(F)F)c2F)c2c(C3CNCCO3)[nH]c(=O)c(-c3cc(C#N)n[nH]3)c2n1.
What is the InChIKey of 5-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-5-morpholin-2-yl-7-oxo-6H-pyrido[4,3-d]pyrimidin-8-yl]-1H-pyrazole-3-carbonitrile?
The InChIKey is HHOZBYBGWDKARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N8O2/c1-11(14-4-3-5-15(20(14)26)23(27)28)31-24-19-21(17-10-30-6-7-38-17)34-25(37)18(22(19)32-12(2)33-24)16-8-13(9-29)35-36-16/h3-5,8,11,17,23,30H,6-7,10H2,1-2H3,(H,34,37)(H,35,36)(H,31,32,33).
What are the key properties of 5-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-5-morpholin-2-yl-7-oxo-6H-pyrido[4,3-d]pyrimidin-8-yl]-1H-pyrazole-3-carbonitrile?
5-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-5-morpholin-2-yl-7-oxo-6H-pyrido[4,3-d]pyrimidin-8-yl]-1H-pyrazole-3-carbonitrile has a molecular weight of 524.51 g/mol, XLogP of 3.80, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-5-morpholin-2-yl-7-oxo-6H-pyrido[4,3-d]pyrimidin-8-yl]-1H-pyrazole-3-carbonitrile is sourced from PubChem (CID 175574497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).