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

C28H33FN6O4 — CID 167059267

IUPACtert-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
SMILESC=C(CCC)c1cc(NC(=O)Cc2ccc(-c3nn(C(C)C)c(NC(=O)OC(C)(C)C)c3C#N)c(F)c2)on1
InChIInChI=1S/C28H33FN6O4/c1-8-9-17(4)22-14-24(39-34-22)31-23(36)13-18-10-11-19(21(29)12-18)25-20(15-30)26(35(33-25)16(2)3)32-27(37)38-28(5,6)7/h10-12,14,16H,4,8-9,13H2,1-3,5-7H3,(H,31,36)(H,32,37)
InChIKeyRCRVHPYETLTGHG-UHFFFAOYSA-N
MW536.61 g/mol
LogP6.47
Rot. Bonds9

About 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

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 (PubChem CID 167059267) has the molecular formula C28H33FN6O4 and a molecular weight of 536.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID167059267
Molecular FormulaC28H33FN6O4
Molecular Weight536.61 g/mol
Exact Mass536.25
IUPAC Nametert-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
SMILESC=C(CCC)c1cc(NC(=O)Cc2ccc(-c3nn(C(C)C)c(NC(=O)OC(C)(C)C)c3C#N)c(F)c2)on1
InChIInChI=1S/C28H33FN6O4/c1-8-9-17(4)22-14-24(39-34-22)31-23(36)13-18-10-11-19(21(29)12-18)25-20(15-30)26(35(33-25)16(2)3)32-27(37)38-28(5,6)7/h10-12,14,16H,4,8-9,13H2,1-3,5-7H3,(H,31,36)(H,32,37)
InChIKeyRCRVHPYETLTGHG-UHFFFAOYSA-N
XLogP6.47
TPSA135.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.61
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-[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
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
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-[6-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-3-pyridinyl]-N-[3-(2-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]acetamide
CID 167058900
tert-butyl N-[3-oxo-3-[(2-propan-2-ylpyrazol-3-yl)amino]propyl]carbamate
CID 30184302
tert-butyl N-[3-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-5-yl]carbamate
CID 13007797

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CCC)c1cc(NC(=O)Cc2ccc(-c3nn(C(C)C)c(NC(=O)OC(C)(C)C)c3C#N)c(F)c2)on1.
What is the InChIKey of 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?
The InChIKey is RCRVHPYETLTGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O4/c1-8-9-17(4)22-14-24(39-34-22)31-23(36)13-18-10-11-19(21(29)12-18)25-20(15-30)26(35(33-25)16(2)3)32-27(37)38-28(5,6)7/h10-12,14,16H,4,8-9,13H2,1-3,5-7H3,(H,31,36)(H,32,37).
What are the key properties of 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?
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 has a molecular weight of 536.61 g/mol, XLogP of 6.47, 9 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-oxo-2-[(3-pent-1-en-2-yl-1,2-oxazol-5-yl)amino]ethyl]phenyl]-1-propan-2-ylpyrazol-5-yl]carbamate is sourced from PubChem (CID 167059267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).