tert-butyl N-[4-[5-amino-3-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-2-fluorophenyl]pyrazin-2-yl]cyclohexyl]carbamate

C30H35ClFN5O4 — CID 172859461

IUPACtert-butyl N-[4-[5-amino-3-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-2-fluorophenyl]pyrazin-2-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(c2ncc(N)nc2-c2ccc(C(=O)N[C@H](CO)c3cccc(Cl)c3)cc2F)CC1
InChIInChI=1S/C30H35ClFN5O4/c1-30(2,3)41-29(40)35-21-10-7-17(8-11-21)26-27(37-25(33)15-34-26)22-12-9-19(14-23(22)32)28(39)36-24(16-38)18-5-4-6-20(31)13-18/h4-6,9,12-15,17,21,24,38H,7-8,10-11,16H2,1-3H3,(H2,33,37)(H,35,40)(H,36,39)/t17?,21?,24-/m1/s1
InChIKeyZDSBJELBUGJOPV-INYXTNAKSA-N
MW584.09 g/mol
LogP5.53
Rot. Bonds7

About tert-butyl N-[4-[5-amino-3-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-2-fluorophenyl]pyrazin-2-yl]cyclohexyl]carbamate

tert-butyl N-[4-[5-amino-3-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-2-fluorophenyl]pyrazin-2-yl]cyclohexyl]carbamate (PubChem CID 172859461) has the molecular formula C30H35ClFN5O4 and a molecular weight of 584.09 g/mol. Its IUPAC name is tert-butyl N-[4-[5-amino-3-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-2-fluorophenyl]pyrazin-2-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[5-amino-3-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-2-fluorophenyl]pyrazin-2-yl]cyclohexyl]carbamate
PubChem CID172859461
Molecular FormulaC30H35ClFN5O4
Molecular Weight584.09 g/mol
Exact Mass583.24
IUPAC Nametert-butyl N-[4-[5-amino-3-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-2-fluorophenyl]pyrazin-2-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(c2ncc(N)nc2-c2ccc(C(=O)N[C@H](CO)c3cccc(Cl)c3)cc2F)CC1
InChIInChI=1S/C30H35ClFN5O4/c1-30(2,3)41-29(40)35-21-10-7-17(8-11-21)26-27(37-25(33)15-34-26)22-12-9-19(14-23(22)32)28(39)36-24(16-38)18-5-4-6-20(31)13-18/h4-6,9,12-15,17,21,24,38H,7-8,10-11,16H2,1-3H3,(H2,33,37)(H,35,40)(H,36,39)/t17?,21?,24-/m1/s1
InChIKeyZDSBJELBUGJOPV-INYXTNAKSA-N
XLogP5.53
TPSA139.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.09
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-methylbenzamide
CID 118045217
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide
CID 118045223
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide
CID 118045255
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045257
4-[3-amino-6-(4-fluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045258
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
CID 118045325
4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045331
4-[6-(4-acetamidocyclohexyl)-3-aminopyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045351
N-[(1S)-2-acetamido-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide
CID 118045371
4-(3-amino-6-pyridin-4-ylpyrazin-2-yl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045402
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
CID 118045421
4-[3-amino-6-(cyclohexen-1-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045467

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-amino-3-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-2-fluorophenyl]pyrazin-2-yl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[5-amino-3-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-2-fluorophenyl]pyrazin-2-yl]cyclohexyl]carbamate (CID 172859461) is tert-butyl N-[4-[5-amino-3-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-2-fluorophenyl]pyrazin-2-yl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[5-amino-3-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-2-fluorophenyl]pyrazin-2-yl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[5-amino-3-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-2-fluorophenyl]pyrazin-2-yl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(c2ncc(N)nc2-c2ccc(C(=O)N[C@H](CO)c3cccc(Cl)c3)cc2F)CC1.
What is the InChIKey of tert-butyl N-[4-[5-amino-3-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-2-fluorophenyl]pyrazin-2-yl]cyclohexyl]carbamate?
The InChIKey is ZDSBJELBUGJOPV-INYXTNAKSA-N. The full InChI is InChI=1S/C30H35ClFN5O4/c1-30(2,3)41-29(40)35-21-10-7-17(8-11-21)26-27(37-25(33)15-34-26)22-12-9-19(14-23(22)32)28(39)36-24(16-38)18-5-4-6-20(31)13-18/h4-6,9,12-15,17,21,24,38H,7-8,10-11,16H2,1-3H3,(H2,33,37)(H,35,40)(H,36,39)/t17?,21?,24-/m1/s1.
What are the key properties of tert-butyl N-[4-[5-amino-3-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-2-fluorophenyl]pyrazin-2-yl]cyclohexyl]carbamate?
tert-butyl N-[4-[5-amino-3-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-2-fluorophenyl]pyrazin-2-yl]cyclohexyl]carbamate has a molecular weight of 584.09 g/mol, XLogP of 5.53, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[5-amino-3-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-2-fluorophenyl]pyrazin-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 172859461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).