[6-[[3-[1-(1-cyanoethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-[2-(2-morpholin-4-ylethoxy)ethylcarbamoyl]phenyl] formate

C31H34F3N9O5 — CID 157025352

IUPAC[6-[[3-[1-(1-cyanoethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-[2-(2-morpholin-4-ylethoxy)ethylcarbamoyl]phenyl] formate
SMILESCCc1c(C(=O)NCCOCCN2CCOCC2)ccc(Nc2nccn3c(-c4cn(C(C)C#N)nc4C(F)(F)F)cnc23)c1OC=O
InChIInChI=1S/C31H34F3N9O5/c1-3-21-22(30(45)37-7-12-46-13-9-41-10-14-47-15-11-41)4-5-24(26(21)48-19-44)39-28-29-38-17-25(42(29)8-6-36-28)23-18-43(20(2)16-35)40-27(23)31(32,33)34/h4-6,8,17-20H,3,7,9-15H2,1-2H3,(H,36,39)(H,37,45)
InChIKeyMKLAUIJQFKKECR-UHFFFAOYSA-N
MW669.67 g/mol
LogP3.62
Rot. Bonds14

About [6-[[3-[1-(1-cyanoethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-[2-(2-morpholin-4-ylethoxy)ethylcarbamoyl]phenyl] formate

[6-[[3-[1-(1-cyanoethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-[2-(2-morpholin-4-ylethoxy)ethylcarbamoyl]phenyl] formate (PubChem CID 157025352) has the molecular formula C31H34F3N9O5 and a molecular weight of 669.67 g/mol. Its IUPAC name is [6-[[3-[1-(1-cyanoethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-[2-(2-morpholin-4-ylethoxy)ethylcarbamoyl]phenyl] formate.

Molecular Properties

Compound Name[6-[[3-[1-(1-cyanoethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-[2-(2-morpholin-4-ylethoxy)ethylcarbamoyl]phenyl] formate
PubChem CID157025352
Molecular FormulaC31H34F3N9O5
Molecular Weight669.67 g/mol
Exact Mass669.26
IUPAC Name[6-[[3-[1-(1-cyanoethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-[2-(2-morpholin-4-ylethoxy)ethylcarbamoyl]phenyl] formate
SMILESCCc1c(C(=O)NCCOCCN2CCOCC2)ccc(Nc2nccn3c(-c4cn(C(C)C#N)nc4C(F)(F)F)cnc23)c1OC=O
InChIInChI=1S/C31H34F3N9O5/c1-3-21-22(30(45)37-7-12-46-13-9-41-10-14-47-15-11-41)4-5-24(26(21)48-19-44)39-28-29-38-17-25(42(29)8-6-36-28)23-18-43(20(2)16-35)40-27(23)31(32,33)34/h4-6,8,17-20H,3,7,9-15H2,1-2H3,(H,36,39)(H,37,45)
InChIKeyMKLAUIJQFKKECR-UHFFFAOYSA-N
XLogP3.62
TPSA160.93 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.67
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[[3-[1-(1-cyanoethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-[2-(2-morpholin-4-ylethoxy)ethylcarbamoyl]phenyl] formate?
The IUPAC name of [6-[[3-[1-(1-cyanoethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-[2-(2-morpholin-4-ylethoxy)ethylcarbamoyl]phenyl] formate (CID 157025352) is [6-[[3-[1-(1-cyanoethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-[2-(2-morpholin-4-ylethoxy)ethylcarbamoyl]phenyl] formate.
What is the SMILES notation for [6-[[3-[1-(1-cyanoethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-[2-(2-morpholin-4-ylethoxy)ethylcarbamoyl]phenyl] formate?
The canonical SMILES for [6-[[3-[1-(1-cyanoethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-[2-(2-morpholin-4-ylethoxy)ethylcarbamoyl]phenyl] formate is CCc1c(C(=O)NCCOCCN2CCOCC2)ccc(Nc2nccn3c(-c4cn(C(C)C#N)nc4C(F)(F)F)cnc23)c1OC=O.
What is the InChIKey of [6-[[3-[1-(1-cyanoethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-[2-(2-morpholin-4-ylethoxy)ethylcarbamoyl]phenyl] formate?
The InChIKey is MKLAUIJQFKKECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N9O5/c1-3-21-22(30(45)37-7-12-46-13-9-41-10-14-47-15-11-41)4-5-24(26(21)48-19-44)39-28-29-38-17-25(42(29)8-6-36-28)23-18-43(20(2)16-35)40-27(23)31(32,33)34/h4-6,8,17-20H,3,7,9-15H2,1-2H3,(H,36,39)(H,37,45).
What are the key properties of [6-[[3-[1-(1-cyanoethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-[2-(2-morpholin-4-ylethoxy)ethylcarbamoyl]phenyl] formate?
[6-[[3-[1-(1-cyanoethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-[2-(2-morpholin-4-ylethoxy)ethylcarbamoyl]phenyl] formate has a molecular weight of 669.67 g/mol, XLogP of 3.62, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[3-[1-(1-cyanoethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-3-[2-(2-morpholin-4-ylethoxy)ethylcarbamoyl]phenyl] formate is sourced from PubChem (CID 157025352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).