tert-butyl N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]carbamate

C23H25ClN6O2 — CID 90960193

IUPACtert-butyl N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)c1nc(-c2ccc3c(N)n[nH]c3c2)c(Cl)[nH]1
InChIInChI=1S/C23H25ClN6O2/c1-23(2,3)32-22(31)26-17(11-13-7-5-4-6-8-13)21-27-18(19(24)28-21)14-9-10-15-16(12-14)29-30-20(15)25/h4-10,12,17H,11H2,1-3H3,(H,26,31)(H,27,28)(H3,25,29,30)
InChIKeyRUHPCUMMDHXBRT-UHFFFAOYSA-N
MW452.95 g/mol
LogP5.00
Rot. Bonds5

About tert-butyl N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]carbamate

tert-butyl N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]carbamate (PubChem CID 90960193) has the molecular formula C23H25ClN6O2 and a molecular weight of 452.95 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]carbamate
PubChem CID90960193
Molecular FormulaC23H25ClN6O2
Molecular Weight452.95 g/mol
Exact Mass452.17
IUPAC Nametert-butyl N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)c1nc(-c2ccc3c(N)n[nH]c3c2)c(Cl)[nH]1
InChIInChI=1S/C23H25ClN6O2/c1-23(2,3)32-22(31)26-17(11-13-7-5-4-6-8-13)21-27-18(19(24)28-21)14-9-10-15-16(12-14)29-30-20(15)25/h4-10,12,17H,11H2,1-3H3,(H,26,31)(H,27,28)(H3,25,29,30)
InChIKeyRUHPCUMMDHXBRT-UHFFFAOYSA-N
XLogP5.00
TPSA121.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(2-chlorophenyl)propanamide
CID 24764680
N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(3-methoxyphenyl)propanamide
CID 24764584
N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(3-bromophenyl)propanamide
CID 91394676
tert-butyl N-[1-[5-chloro-4-(4-cyano-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]carbamate
CID 76693820
1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-chloro-2-(methylsulfanylmethyl)phenyl]methyl]urea
CID 24765061
(6R)-1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-5,6,7,8-tetrahydroisoquinoline-6-carboxamide
CID 11606169
4-[[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]amino]-2-benzyl-3-methylbenzamide
CID 174531909
1-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-methyl-2-(tetrazol-1-yl)phenyl]methyl]urea
CID 66938770
3-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-5-methoxybenzamide
CID 140531665
benzyl 3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 76693908
tert-butyl N-[(1S)-1-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(1-methylpyrazol-4-yl)ethyl]carbamate
CID 66938490
tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 77201552

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]carbamate (CID 90960193) is tert-butyl N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)c1nc(-c2ccc3c(N)n[nH]c3c2)c(Cl)[nH]1.
What is the InChIKey of tert-butyl N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]carbamate?
The InChIKey is RUHPCUMMDHXBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O2/c1-23(2,3)32-22(31)26-17(11-13-7-5-4-6-8-13)21-27-18(19(24)28-21)14-9-10-15-16(12-14)29-30-20(15)25/h4-10,12,17H,11H2,1-3H3,(H,26,31)(H,27,28)(H3,25,29,30).
What are the key properties of tert-butyl N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]carbamate?
tert-butyl N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]carbamate has a molecular weight of 452.95 g/mol, XLogP of 5.00, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 90960193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).