tert-butyl N-[4-[5-amino-6-[4-[[1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]cyclohexyl]carbamate

C30H35ClFN5O4 — CID 175298425

IUPACtert-butyl N-[4-[5-amino-6-[4-[[1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(c2cnc(N)c(-c3ccc(C(=O)NC(CO)c4cccc(Cl)c4)c(F)c3)n2)CC1
InChIInChI=1S/C30H35ClFN5O4/c1-30(2,3)41-29(40)35-21-10-7-17(8-11-21)24-15-34-27(33)26(36-24)19-9-12-22(23(32)14-19)28(39)37-25(16-38)18-5-4-6-20(31)13-18/h4-6,9,12-15,17,21,25,38H,7-8,10-11,16H2,1-3H3,(H2,33,34)(H,35,40)(H,37,39)
InChIKeyAFRDNHDLRRYECQ-UHFFFAOYSA-N
MW584.09 g/mol
LogP5.53
Rot. Bonds7

About tert-butyl N-[4-[5-amino-6-[4-[[1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]cyclohexyl]carbamate

tert-butyl N-[4-[5-amino-6-[4-[[1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]cyclohexyl]carbamate (PubChem CID 175298425) has the molecular formula C30H35ClFN5O4 and a molecular weight of 584.09 g/mol. Its IUPAC name is tert-butyl N-[4-[5-amino-6-[4-[[1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[5-amino-6-[4-[[1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]cyclohexyl]carbamate
PubChem CID175298425
Molecular FormulaC30H35ClFN5O4
Molecular Weight584.09 g/mol
Exact Mass583.24
IUPAC Nametert-butyl N-[4-[5-amino-6-[4-[[1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(c2cnc(N)c(-c3ccc(C(=O)NC(CO)c4cccc(Cl)c4)c(F)c3)n2)CC1
InChIInChI=1S/C30H35ClFN5O4/c1-30(2,3)41-29(40)35-21-10-7-17(8-11-21)24-15-34-27(33)26(36-24)19-9-12-22(23(32)14-19)28(39)37-25(16-38)18-5-4-6-20(31)13-18/h4-6,9,12-15,17,21,25,38H,7-8,10-11,16H2,1-3H3,(H2,33,34)(H,35,40)(H,37,39)
InChIKeyAFRDNHDLRRYECQ-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-amino-6-[4-[[1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[5-amino-6-[4-[[1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]cyclohexyl]carbamate (CID 175298425) is tert-butyl N-[4-[5-amino-6-[4-[[1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[5-amino-6-[4-[[1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[5-amino-6-[4-[[1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(c2cnc(N)c(-c3ccc(C(=O)NC(CO)c4cccc(Cl)c4)c(F)c3)n2)CC1.
What is the InChIKey of tert-butyl N-[4-[5-amino-6-[4-[[1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]cyclohexyl]carbamate?
The InChIKey is AFRDNHDLRRYECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFN5O4/c1-30(2,3)41-29(40)35-21-10-7-17(8-11-21)24-15-34-27(33)26(36-24)19-9-12-22(23(32)14-19)28(39)37-25(16-38)18-5-4-6-20(31)13-18/h4-6,9,12-15,17,21,25,38H,7-8,10-11,16H2,1-3H3,(H2,33,34)(H,35,40)(H,37,39).
What are the key properties of tert-butyl N-[4-[5-amino-6-[4-[[1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]cyclohexyl]carbamate?
tert-butyl N-[4-[5-amino-6-[4-[[1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-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-6-[4-[[1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 175298425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).