tert-butyl N-[2-[[6-[3-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]methyl-(pyridin-4-ylmethyl)amino]ethyl]carbamate

C35H37F3N8O4 — CID 58934047

IUPACtert-butyl N-[2-[[6-[3-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]methyl-(pyridin-4-ylmethyl)amino]ethyl]carbamate
SMILESCOc1ccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(CN(CCNC(=O)OC(C)(C)C)Cc4ccncc4)n3)c2)cc1C(F)(F)F
InChIInChI=1S/C35H37F3N8O4/c1-34(2,3)50-33(48)41-14-16-45(20-23-10-12-39-13-11-23)21-29-31-40-15-17-46(31)22-28(44-29)24-6-5-7-25(18-24)42-32(47)43-26-8-9-30(49-4)27(19-26)35(36,37)38/h5-13,15,17-19,22H,14,16,20-21H2,1-4H3,(H,41,48)(H2,42,43,47)
InChIKeyUONDICJEUMYRTA-UHFFFAOYSA-N
MW690.73 g/mol
LogP6.99
Rot. Bonds11

About tert-butyl N-[2-[[6-[3-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]methyl-(pyridin-4-ylmethyl)amino]ethyl]carbamate

tert-butyl N-[2-[[6-[3-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]methyl-(pyridin-4-ylmethyl)amino]ethyl]carbamate (PubChem CID 58934047) has the molecular formula C35H37F3N8O4 and a molecular weight of 690.73 g/mol. Its IUPAC name is tert-butyl N-[2-[[6-[3-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]methyl-(pyridin-4-ylmethyl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[6-[3-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]methyl-(pyridin-4-ylmethyl)amino]ethyl]carbamate
PubChem CID58934047
Molecular FormulaC35H37F3N8O4
Molecular Weight690.73 g/mol
Exact Mass690.29
IUPAC Nametert-butyl N-[2-[[6-[3-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]methyl-(pyridin-4-ylmethyl)amino]ethyl]carbamate
SMILESCOc1ccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(CN(CCNC(=O)OC(C)(C)C)Cc4ccncc4)n3)c2)cc1C(F)(F)F
InChIInChI=1S/C35H37F3N8O4/c1-34(2,3)50-33(48)41-14-16-45(20-23-10-12-39-13-11-23)21-29-31-40-15-17-46(31)22-28(44-29)24-6-5-7-25(18-24)42-32(47)43-26-8-9-30(49-4)27(19-26)35(36,37)38/h5-13,15,17-19,22H,14,16,20-21H2,1-4H3,(H,41,48)(H2,42,43,47)
InChIKeyUONDICJEUMYRTA-UHFFFAOYSA-N
XLogP6.99
TPSA135.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.73
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[2-[[6-[3-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]methyl-(pyridin-4-ylmethyl)amino]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[6-[3-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]methyl-(pyridin-4-ylmethyl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[6-[3-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]methyl-(pyridin-4-ylmethyl)amino]ethyl]carbamate (CID 58934047) is tert-butyl N-[2-[[6-[3-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]methyl-(pyridin-4-ylmethyl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[6-[3-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]methyl-(pyridin-4-ylmethyl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[6-[3-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]methyl-(pyridin-4-ylmethyl)amino]ethyl]carbamate is COc1ccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(CN(CCNC(=O)OC(C)(C)C)Cc4ccncc4)n3)c2)cc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[[6-[3-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]methyl-(pyridin-4-ylmethyl)amino]ethyl]carbamate?
The InChIKey is UONDICJEUMYRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3N8O4/c1-34(2,3)50-33(48)41-14-16-45(20-23-10-12-39-13-11-23)21-29-31-40-15-17-46(31)22-28(44-29)24-6-5-7-25(18-24)42-32(47)43-26-8-9-30(49-4)27(19-26)35(36,37)38/h5-13,15,17-19,22H,14,16,20-21H2,1-4H3,(H,41,48)(H2,42,43,47).
What are the key properties of tert-butyl N-[2-[[6-[3-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]methyl-(pyridin-4-ylmethyl)amino]ethyl]carbamate?
tert-butyl N-[2-[[6-[3-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]methyl-(pyridin-4-ylmethyl)amino]ethyl]carbamate has a molecular weight of 690.73 g/mol, XLogP of 6.99, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[6-[3-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]methyl-(pyridin-4-ylmethyl)amino]ethyl]carbamate is sourced from PubChem (CID 58934047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).