tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate

C30H33ClF3N5O3 — CID 118054654

IUPACtert-butyl N-[(2S)-2-[[4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(F)(F)CC3)cnc2N)cc1F)c1cccc(Cl)c1
InChIInChI=1S/C30H33ClF3N5O3/c1-29(2,3)42-28(41)37-16-24(18-5-4-6-20(31)13-18)39-27(40)21-8-7-19(14-22(21)32)25-26(35)36-15-23(38-25)17-9-11-30(33,34)12-10-17/h4-8,13-15,17,24H,9-12,16H2,1-3H3,(H2,35,36)(H,37,41)(H,39,40)/t24-/m1/s1
InChIKeyTUSHTHZLAGFVDX-XMMPIXPASA-N
MW604.07 g/mol
LogP6.81
Rot. Bonds7

About tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate

tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate (PubChem CID 118054654) has the molecular formula C30H33ClF3N5O3 and a molecular weight of 604.07 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[[4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate
PubChem CID118054654
Molecular FormulaC30H33ClF3N5O3
Molecular Weight604.07 g/mol
Exact Mass603.22
IUPAC Nametert-butyl N-[(2S)-2-[[4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(F)(F)CC3)cnc2N)cc1F)c1cccc(Cl)c1
InChIInChI=1S/C30H33ClF3N5O3/c1-29(2,3)42-28(41)37-16-24(18-5-4-6-20(31)13-18)39-27(40)21-8-7-19(14-22(21)32)25-26(35)36-15-23(38-25)17-9-11-30(33,34)12-10-17/h4-8,13-15,17,24H,9-12,16H2,1-3H3,(H2,35,36)(H,37,41)(H,39,40)/t24-/m1/s1
InChIKeyTUSHTHZLAGFVDX-XMMPIXPASA-N
XLogP6.81
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.07
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate (CID 118054654) is tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(F)(F)CC3)cnc2N)cc1F)c1cccc(Cl)c1.
What is the InChIKey of tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate?
The InChIKey is TUSHTHZLAGFVDX-XMMPIXPASA-N. The full InChI is InChI=1S/C30H33ClF3N5O3/c1-29(2,3)42-28(41)37-16-24(18-5-4-6-20(31)13-18)39-27(40)21-8-7-19(14-22(21)32)25-26(35)36-15-23(38-25)17-9-11-30(33,34)12-10-17/h4-8,13-15,17,24H,9-12,16H2,1-3H3,(H2,35,36)(H,37,41)(H,39,40)/t24-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate?
tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate has a molecular weight of 604.07 g/mol, XLogP of 6.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate is sourced from PubChem (CID 118054654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).