1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid

C23H20F2N6O3 — CID 86269168

IUPAC1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCN(CC1(C(=O)O)CC1)c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C23H20F2N6O3/c1-30(13-23(7-8-23)22(32)33)21-16(25)11-26-20(27-21)18-10-19(17-6-9-34-29-17)31(28-18)12-14-4-2-3-5-15(14)24/h2-6,9-11H,7-8,12-13H2,1H3,(H,32,33)
InChIKeyYBLGGCCIVQNWTQ-UHFFFAOYSA-N
MW466.45 g/mol
LogP3.62
Rot. Bonds8

About 1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid

1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 86269168) has the molecular formula C23H20F2N6O3 and a molecular weight of 466.45 g/mol. Its IUPAC name is 1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID86269168
Molecular FormulaC23H20F2N6O3
Molecular Weight466.45 g/mol
Exact Mass466.16
IUPAC Name1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCN(CC1(C(=O)O)CC1)c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C23H20F2N6O3/c1-30(13-23(7-8-23)22(32)33)21-16(25)11-26-20(27-21)18-10-19(17-6-9-34-29-17)31(28-18)12-14-4-2-3-5-15(14)24/h2-6,9-11H,7-8,12-13H2,1H3,(H,32,33)
InChIKeyYBLGGCCIVQNWTQ-UHFFFAOYSA-N
XLogP3.62
TPSA110.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1,1,1,3,3,3-Hexafluoro-2-(((5-fluoro-2-(1-((2-fluorophenyl)methyl)-5-(3-isoxazolyl)-1H-pyrazol-3-yl)-4-pyrimidinyl)amino)methyl)-2-propanol
CID 86269973
Olinciguat
CID 90445883
(2S,3R)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid
CID 90446095
2-[1-[(2-fluorophenyl)methyl]-5-(3-isoxazolyl)-1H-pyrazol-3-yl]-4-pyrimidinamine
CID 68642339
5-Fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine
CID 68643387
3-[3-(5-Fluoro-4-methoxypyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
CID 71622289
3-[1-[(2-Fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole
CID 86267516
3-[1-[(2-Fluorophenyl)methyl]-3-(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole
CID 86267517
4-[5-Fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]morpholine
CID 86267518
3-[1-[(2-Fluorophenyl)methyl]-3-(5-fluoro-4-piperazin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole
CID 86267519
5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine
CID 86267722
1-[5-Fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-4-ol
CID 86267726

Frequently Asked Questions

What is the IUPAC name of 1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid (CID 86269168) is 1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid is CN(CC1(C(=O)O)CC1)c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.
What is the InChIKey of 1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is YBLGGCCIVQNWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O3/c1-30(13-23(7-8-23)22(32)33)21-16(25)11-26-20(27-21)18-10-19(17-6-9-34-29-17)31(28-18)12-14-4-2-3-5-15(14)24/h2-6,9-11H,7-8,12-13H2,1H3,(H,32,33).
What are the key properties of 1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 466.45 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 86269168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).