4-[3-amino-6-[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

C31H40ClFN4O3Si — CID 123329757

IUPAC4-[3-amino-6-[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCC(C)(C)[Si](C)(C)OC1CCCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)n2)C1
InChIInChI=1S/C31H40ClFN4O3Si/c1-31(2,3)41(4,5)40-23-11-7-9-20(15-23)26-17-35-29(34)28(36-26)21-12-13-24(25(33)16-21)30(39)37-27(18-38)19-8-6-10-22(32)14-19/h6,8,10,12-14,16-17,20,23,27,38H,7,9,11,15,18H2,1-5H3,(H2,34,35)(H,37,39)/t20?,23?,27-/m1/s1
InChIKeyAJQOMQDKXGOPOG-LTFVAXTNSA-N
MW599.22 g/mol
LogP7.03
Rot. Bonds8

About 4-[3-amino-6-[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

4-[3-amino-6-[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 123329757) has the molecular formula C31H40ClFN4O3Si and a molecular weight of 599.22 g/mol. Its IUPAC name is 4-[3-amino-6-[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID123329757
Molecular FormulaC31H40ClFN4O3Si
Molecular Weight599.22 g/mol
Exact Mass598.25
IUPAC Name4-[3-amino-6-[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCC(C)(C)[Si](C)(C)OC1CCCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)n2)C1
InChIInChI=1S/C31H40ClFN4O3Si/c1-31(2,3)41(4,5)40-23-11-7-9-20(15-23)26-17-35-29(34)28(36-26)21-12-13-24(25(33)16-21)30(39)37-27(18-38)19-8-6-10-22(32)14-19/h6,8,10,12-14,16-17,20,23,27,38H,7,9,11,15,18H2,1-5H3,(H2,34,35)(H,37,39)/t20?,23?,27-/m1/s1
InChIKeyAJQOMQDKXGOPOG-LTFVAXTNSA-N
XLogP7.03
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.22
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 123329757) is 4-[3-amino-6-[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is CC(C)(C)[Si](C)(C)OC1CCCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(Cl)c4)c(F)c3)n2)C1.
What is the InChIKey of 4-[3-amino-6-[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is AJQOMQDKXGOPOG-LTFVAXTNSA-N. The full InChI is InChI=1S/C31H40ClFN4O3Si/c1-31(2,3)41(4,5)40-23-11-7-9-20(15-23)26-17-35-29(34)28(36-26)21-12-13-24(25(33)16-21)30(39)37-27(18-38)19-8-6-10-22(32)14-19/h6,8,10,12-14,16-17,20,23,27,38H,7,9,11,15,18H2,1-5H3,(H2,34,35)(H,37,39)/t20?,23?,27-/m1/s1.
What are the key properties of 4-[3-amino-6-[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[3-amino-6-[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 599.22 g/mol, XLogP of 7.03, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 123329757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).