N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide

C25H27ClFN5O2 — CID 118045718

IUPACN-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide
SMILESNC[C@@H](NC(=O)c1ccc(-c2nc(C3CCCC(O)C3)cnc2N)cc1F)c1cccc(Cl)c1
InChIInChI=1S/C25H27ClFN5O2/c26-17-5-1-3-14(9-17)21(12-28)32-25(34)19-8-7-16(11-20(19)27)23-24(29)30-13-22(31-23)15-4-2-6-18(33)10-15/h1,3,5,7-9,11,13,15,18,21,33H,2,4,6,10,12,28H2,(H2,29,30)(H,32,34)/t15?,18?,21-/m1/s1
InChIKeyDCYFOJKSNVUYSX-ZYKWQNGHSA-N
MW483.98 g/mol
LogP3.97
Rot. Bonds6

About N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide

N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide (PubChem CID 118045718) has the molecular formula C25H27ClFN5O2 and a molecular weight of 483.98 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide
PubChem CID118045718
Molecular FormulaC25H27ClFN5O2
Molecular Weight483.98 g/mol
Exact Mass483.18
IUPAC NameN-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide
SMILESNC[C@@H](NC(=O)c1ccc(-c2nc(C3CCCC(O)C3)cnc2N)cc1F)c1cccc(Cl)c1
InChIInChI=1S/C25H27ClFN5O2/c26-17-5-1-3-14(9-17)21(12-28)32-25(34)19-8-7-16(11-20(19)27)23-24(29)30-13-22(31-23)15-4-2-6-18(33)10-15/h1,3,5,7-9,11,13,15,18,21,33H,2,4,6,10,12,28H2,(H2,29,30)(H,32,34)/t15?,18?,21-/m1/s1
InChIKeyDCYFOJKSNVUYSX-ZYKWQNGHSA-N
XLogP3.97
TPSA127.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.98
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[1-(3-chlorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide
CID 123666225
4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045890
N-[(1S)-2-acetamido-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide
CID 118045371
methyl 4-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate
CID 118045787
N-[(1S)-2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide
CID 118046027
N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide
CID 134220716
4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide
CID 139407135
tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate
CID 118054553
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
4-[3-amino-6-(1-hydroxypropan-2-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide;4-[3-amino-6-(3-methoxycyclohexyl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide;4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide;4-[3-amino-6-(3-methoxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 159531781
N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluorobenzamide;N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide;N-[(1R)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide;4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(6-chloro-2-pyridinyl)methyl]-2-fluorobenzamide
CID 158050436
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide
CID 159399709

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide (CID 118045718) is N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide is NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCCC(O)C3)cnc2N)cc1F)c1cccc(Cl)c1.
What is the InChIKey of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide?
The InChIKey is DCYFOJKSNVUYSX-ZYKWQNGHSA-N. The full InChI is InChI=1S/C25H27ClFN5O2/c26-17-5-1-3-14(9-17)21(12-28)32-25(34)19-8-7-16(11-20(19)27)23-24(29)30-13-22(31-23)15-4-2-6-18(33)10-15/h1,3,5,7-9,11,13,15,18,21,33H,2,4,6,10,12,28H2,(H2,29,30)(H,32,34)/t15?,18?,21-/m1/s1.
What are the key properties of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide?
N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide has a molecular weight of 483.98 g/mol, XLogP of 3.97, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 118045718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).