2-[4-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]-2,3-difluorophenyl]acetic acid

C20H22F2N4O4 — CID 163292018

IUPAC2-[4-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]-2,3-difluorophenyl]acetic acid
SMILESCC(C)n1nc(-c2ccc(CC(=O)O)c(F)c2F)c(C#N)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C20H22F2N4O4/c1-10(2)26-18(24-19(29)30-20(3,4)5)13(9-23)17(25-26)12-7-6-11(8-14(27)28)15(21)16(12)22/h6-7,10H,8H2,1-5H3,(H,24,29)(H,27,28)
InChIKeyLHYBQBUUBVBEGJ-UHFFFAOYSA-N
MW420.42 g/mol
LogP4.25
Rot. Bonds5

About 2-[4-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]-2,3-difluorophenyl]acetic acid

2-[4-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]-2,3-difluorophenyl]acetic acid (PubChem CID 163292018) has the molecular formula C20H22F2N4O4 and a molecular weight of 420.42 g/mol. Its IUPAC name is 2-[4-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]-2,3-difluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]-2,3-difluorophenyl]acetic acid
PubChem CID163292018
Molecular FormulaC20H22F2N4O4
Molecular Weight420.42 g/mol
Exact Mass420.16
IUPAC Name2-[4-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]-2,3-difluorophenyl]acetic acid
SMILESCC(C)n1nc(-c2ccc(CC(=O)O)c(F)c2F)c(C#N)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C20H22F2N4O4/c1-10(2)26-18(24-19(29)30-20(3,4)5)13(9-23)17(25-26)12-7-6-11(8-14(27)28)15(21)16(12)22/h6-7,10H,8H2,1-5H3,(H,24,29)(H,27,28)
InChIKeyLHYBQBUUBVBEGJ-UHFFFAOYSA-N
XLogP4.25
TPSA117.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[4-cyano-3-[2-fluoro-4-[2-oxo-2-[(3-pent-1-en-2-yl-1,2-oxazol-5-yl)amino]ethyl]phenyl]-1-propan-2-ylpyrazol-5-yl]carbamate
CID 167059267
tert-butyl N-[4-cyano-3-[2-fluoro-4-[2-[[3-(3-methyl-1-bicyclo[1.1.1]pentanyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-1-propan-2-ylpyrazol-5-yl]carbamate
CID 167058829
tert-butyl N-[3-[2-chloro-4-[2-[[3-(3,3-dimethylcyclobutyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-4-cyano-1-propan-2-ylpyrazol-5-yl]carbamate
CID 167058831
2-[3-chloro-4-[4-cyano-5-[(2-methylpropan-2-yl)oxymethylamino]-1-propan-2-ylpyrazol-3-yl]-2-fluorophenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]acetamide
CID 167058938
tert-butyl 2-[4-[5-amino-4-cyano-1-(1-methylcyclopropyl)pyrazol-3-yl]-2,3-difluorophenyl]acetate
CID 163292093
tert-butyl N-[4-cyano-3-[4-[2-[[3-[(1-methylcyclobutyl)methyl]-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-1-propan-2-ylpyrazol-5-yl]carbamate
CID 167058874
2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)-2,3-difluorophenyl]-N-[3-(3-methylbut-3-enyl)-1,2-oxazol-5-yl]acetamide
CID 167059281
CID 164765547
CID 164765547
2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 125456654
tert-butyl N-[3-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-5-yl]carbamate
CID 13007797
tert-butyl N-[2-[(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)amino]ethyl]carbamate
CID 102795954
tert-butyl N-(3-cyano-2-phenylpyrazolo[1,5-a]pyridin-6-yl)carbamate
CID 156699470

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]-2,3-difluorophenyl]acetic acid?
The IUPAC name of 2-[4-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]-2,3-difluorophenyl]acetic acid (CID 163292018) is 2-[4-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]-2,3-difluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]-2,3-difluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]-2,3-difluorophenyl]acetic acid is CC(C)n1nc(-c2ccc(CC(=O)O)c(F)c2F)c(C#N)c1NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[4-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]-2,3-difluorophenyl]acetic acid?
The InChIKey is LHYBQBUUBVBEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O4/c1-10(2)26-18(24-19(29)30-20(3,4)5)13(9-23)17(25-26)12-7-6-11(8-14(27)28)15(21)16(12)22/h6-7,10H,8H2,1-5H3,(H,24,29)(H,27,28).
What are the key properties of 2-[4-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]-2,3-difluorophenyl]acetic acid?
2-[4-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]-2,3-difluorophenyl]acetic acid has a molecular weight of 420.42 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]-2,3-difluorophenyl]acetic acid is sourced from PubChem (CID 163292018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).