2-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide

C22H14F4N8O2 — CID 118171968

IUPAC2-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
SMILESCc1c(NC(=O)c2cc(C(N)=O)c3ccc(F)cc3n2)c(C(F)(F)F)nn1Cc1ncc(C#N)cn1
InChIInChI=1S/C22H14F4N8O2/c1-10-18(19(22(24,25)26)33-34(10)9-17-29-7-11(6-27)8-30-17)32-21(36)16-5-14(20(28)35)13-3-2-12(23)4-15(13)31-16/h2-5,7-8H,9H2,1H3,(H2,28,35)(H,32,36)
InChIKeyRITNZDOJEPOHLO-UHFFFAOYSA-N
MW498.40 g/mol
LogP2.96
Rot. Bonds5

About 2-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide

2-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide (PubChem CID 118171968) has the molecular formula C22H14F4N8O2 and a molecular weight of 498.40 g/mol. Its IUPAC name is 2-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name2-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
PubChem CID118171968
Molecular FormulaC22H14F4N8O2
Molecular Weight498.40 g/mol
Exact Mass498.12
IUPAC Name2-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
SMILESCc1c(NC(=O)c2cc(C(N)=O)c3ccc(F)cc3n2)c(C(F)(F)F)nn1Cc1ncc(C#N)cn1
InChIInChI=1S/C22H14F4N8O2/c1-10-18(19(22(24,25)26)33-34(10)9-17-29-7-11(6-27)8-30-17)32-21(36)16-5-14(20(28)35)13-3-2-12(23)4-15(13)31-16/h2-5,7-8H,9H2,1H3,(H2,28,35)(H,32,36)
InChIKeyRITNZDOJEPOHLO-UHFFFAOYSA-N
XLogP2.96
TPSA152.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.40
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Bay-876
CID 118191391
6-cyclopropyl-N-(1-methyl-3-quinolin-2-ylpyrazol-5-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53329353
4-Amino-7-fluoro-N-propyl-8-(pyrimidin-2-yl)cinnoline-3-carboxamide
CID 53322429
5-(5-cyano-3-pyridinyl)-N-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 62705860
N-(1-ethyl-8-methylpyrazolo[3,4-b]quinolin-3-yl)pyridine-2-carboxamide
CID 665268
N-(6-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)pyridine-2-carboxamide
CID 1397035
N-(2,4-difluorobenzyl)-N-((4-((5-cyanopyridin-2-yl)methyl)-4H-1,2,4-triazol-3-yl)methyl)quinoline-2-carboxamide
CID 10278364
N-[5-(3-Pyridin-3-yl-5-trifluoromethyl-pyrazol-1-yl)-pyrimidin-2-yl]-benzamide
CID 52940693
US9586948, Example 18
CID 117872469
(5-amino-8-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)-1,6-naphthyridin-2-yl)(3,3-difluoroazetidin-1-yl)methanone
CID 118660681
4-[1-[3-[[2-Ethyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide
CID 66763754
N-[2-(3-amino-3-oxopropyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393303

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The IUPAC name of 2-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide (CID 118171968) is 2-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide.
What is the SMILES notation for 2-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The canonical SMILES for 2-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide is Cc1c(NC(=O)c2cc(C(N)=O)c3ccc(F)cc3n2)c(C(F)(F)F)nn1Cc1ncc(C#N)cn1.
What is the InChIKey of 2-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The InChIKey is RITNZDOJEPOHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N8O2/c1-10-18(19(22(24,25)26)33-34(10)9-17-29-7-11(6-27)8-30-17)32-21(36)16-5-14(20(28)35)13-3-2-12(23)4-15(13)31-16/h2-5,7-8H,9H2,1H3,(H2,28,35)(H,32,36).
What are the key properties of 2-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
2-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide has a molecular weight of 498.40 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[(5-cyanopyrimidin-2-yl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide is sourced from PubChem (CID 118171968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).