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

C29H33FN6O4 — CID 167058829

IUPACtert-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
SMILESCC(C)n1nc(-c2ccc(CC(=O)Nc3cc(C45CC(C)(C4)C5)no3)cc2F)c(C#N)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C29H33FN6O4/c1-16(2)36-25(33-26(38)39-27(3,4)5)19(12-31)24(34-36)18-8-7-17(9-20(18)30)10-22(37)32-23-11-21(35-40-23)29-13-28(6,14-29)15-29/h7-9,11,16H,10,13-15H2,1-6H3,(H,32,37)(H,33,38)
InChIKeyUAGQMHLPAUDZBZ-UHFFFAOYSA-N
MW548.62 g/mol
LogP6.10
Rot. Bonds7

About 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

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 (PubChem CID 167058829) has the molecular formula C29H33FN6O4 and a molecular weight of 548.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID167058829
Molecular FormulaC29H33FN6O4
Molecular Weight548.62 g/mol
Exact Mass548.25
IUPAC Nametert-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
SMILESCC(C)n1nc(-c2ccc(CC(=O)Nc3cc(C45CC(C)(C4)C5)no3)cc2F)c(C#N)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C29H33FN6O4/c1-16(2)36-25(33-26(38)39-27(3,4)5)19(12-31)24(34-36)18-8-7-17(9-20(18)30)10-22(37)32-23-11-21(35-40-23)29-13-28(6,14-29)15-29/h7-9,11,16H,10,13-15H2,1-6H3,(H,32,37)(H,33,38)
InChIKeyUAGQMHLPAUDZBZ-UHFFFAOYSA-N
XLogP6.10
TPSA135.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

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-[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
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-[4-cyano-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-3-yl]-2,3-difluorophenyl]acetic acid
CID 163292018
2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)phenyl]-N-[3-(4-fluoro-1-bicyclo[2.2.2]octanyl)-1,2-oxazol-5-yl]acetamide
CID 163291900
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
2-[4-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-3-fluorophenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]acetamide
CID 167058923
tert-butyl N-[4-carbamoyl-3-[4-[2-[[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-3,5-difluorophenyl]-1-propan-2-ylpyrazol-5-yl]carbamate
CID 163292101
tert-butyl N-[4-carbamoyl-3-[4-[2-[[3-(3,3-dimethylcyclobutyl)-4-fluoro-1,2-oxazol-5-yl]amino]-2-oxoethyl]phenyl]-1-propan-2-ylpyrazol-5-yl]carbamate
CID 163292010
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
5-amino-3-[5-[2-[[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]-2-pyridinyl]-1-propan-2-ylpyrazole-4-carboxamide
CID 163291934
2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)phenyl]-N-[5-(2-methylbutan-2-yl)-1,2-oxazol-3-yl]acetamide
CID 163292153

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1nc(-c2ccc(CC(=O)Nc3cc(C45CC(C)(C4)C5)no3)cc2F)c(C#N)c1NC(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is UAGQMHLPAUDZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O4/c1-16(2)36-25(33-26(38)39-27(3,4)5)19(12-31)24(34-36)18-8-7-17(9-20(18)30)10-22(37)32-23-11-21(35-40-23)29-13-28(6,14-29)15-29/h7-9,11,16H,10,13-15H2,1-6H3,(H,32,37)(H,33,38).
What are the key properties of 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?
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 has a molecular weight of 548.62 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167058829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).