tert-butyl N-[3-acetyl-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]carbamate

C30H33ClFN5O5 — CID 142495989

IUPACtert-butyl N-[3-acetyl-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]carbamate
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)OC(C)(C)C)cc12
InChIInChI=1S/C30H33ClFN5O5/c1-16(38)26-21-13-19(34-29(41)42-30(2,3)4)9-11-23(21)36(35-26)15-24(39)37-20-10-8-17(12-20)27(37)28(40)33-14-18-6-5-7-22(31)25(18)32/h5-7,9,11,13,17,20,27H,8,10,12,14-15H2,1-4H3,(H,33,40)(H,34,41)/t17-,20+,27-/m0/s1
InChIKeyJKTHNTOFGKPLBA-JTTANEKDSA-N
MW598.08 g/mol
LogP5.07
Rot. Bonds7

About tert-butyl N-[3-acetyl-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]carbamate

tert-butyl N-[3-acetyl-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]carbamate (PubChem CID 142495989) has the molecular formula C30H33ClFN5O5 and a molecular weight of 598.08 g/mol. Its IUPAC name is tert-butyl N-[3-acetyl-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-acetyl-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]carbamate
PubChem CID142495989
Molecular FormulaC30H33ClFN5O5
Molecular Weight598.08 g/mol
Exact Mass597.22
IUPAC Nametert-butyl N-[3-acetyl-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]carbamate
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)OC(C)(C)C)cc12
InChIInChI=1S/C30H33ClFN5O5/c1-16(38)26-21-13-19(34-29(41)42-30(2,3)4)9-11-23(21)36(35-26)15-24(39)37-20-10-8-17(12-20)27(37)28(40)33-14-18-6-5-7-22(31)25(18)32/h5-7,9,11,13,17,20,27H,8,10,12,14-15H2,1-4H3,(H,33,40)(H,34,41)/t17-,20+,27-/m0/s1
InChIKeyJKTHNTOFGKPLBA-JTTANEKDSA-N
XLogP5.07
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.08
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(1R,3S,4S)-2-[2-[3-acetyl-5-[(2-chlorobenzoyl)amino]indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 142496142
6-acetamido-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 137362471
1-[2-[(1S,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(pyridine-3-carbonylamino)indazole-3-carboxamide
CID 137363381
(1R,3S)-2-[2-(3-acetyl-5-methylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 163586816
1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(2-cyanopyrimidin-5-yl)indazole-3-carboxamide
CID 142496297
tert-butyl N-[3-carbamoyl-1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-6-yl]carbamate
CID 142496096
tert-butyl N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazol-5-yl]carbamate
CID 130324848
(1R,3S,4S)-2-[2-(3-acetyl-5-chloroindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 129229657
N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazol-5-yl]piperidine-4-carboxamide
CID 134192251
methyl N-[3-carbamoyl-1-[2-[(1S,5R,7S)-7-[(6-chloro-2-pyridinyl)carbamoyl]-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl]indazol-5-yl]carbamate
CID 142495939
tert-butyl N-[3-[[2-(3-carbamoyl-5-methylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate
CID 163411058
(1R,3S,4S)-2-[2-[3-acetyl-5-[(2-methylpyridine-3-carbonyl)amino]indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 137363431

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-acetyl-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[3-acetyl-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]carbamate (CID 142495989) is tert-butyl N-[3-acetyl-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-acetyl-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-acetyl-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]carbamate is CC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)OC(C)(C)C)cc12.
What is the InChIKey of tert-butyl N-[3-acetyl-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]carbamate?
The InChIKey is JKTHNTOFGKPLBA-JTTANEKDSA-N. The full InChI is InChI=1S/C30H33ClFN5O5/c1-16(38)26-21-13-19(34-29(41)42-30(2,3)4)9-11-23(21)36(35-26)15-24(39)37-20-10-8-17(12-20)27(37)28(40)33-14-18-6-5-7-22(31)25(18)32/h5-7,9,11,13,17,20,27H,8,10,12,14-15H2,1-4H3,(H,33,40)(H,34,41)/t17-,20+,27-/m0/s1.
What are the key properties of tert-butyl N-[3-acetyl-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]carbamate?
tert-butyl N-[3-acetyl-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]carbamate has a molecular weight of 598.08 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-acetyl-1-[2-[(1R,3S,4S)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]carbamate is sourced from PubChem (CID 142495989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).