6-chloro-2-ethyl-N-[[4-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide

C31H31ClF3N5O2 — CID 155519149

IUPAC6-chloro-2-ethyl-N-[[4-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
SMILESCCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CC3CN(Cc4ccc(OC(F)(F)F)cc4)CC3C2)cc1
InChIInChI=1S/C31H31ClF3N5O2/c1-2-27-29(40-19-24(32)7-12-28(40)37-27)30(41)36-13-20-3-8-25(9-4-20)39-17-22-15-38(16-23(22)18-39)14-21-5-10-26(11-6-21)42-31(33,34)35/h3-12,19,22-23H,2,13-18H2,1H3,(H,36,41)
InChIKeyPMYGYLCWJWIKAF-UHFFFAOYSA-N
MW598.07 g/mol
LogP5.95
Rot. Bonds8

About 6-chloro-2-ethyl-N-[[4-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide

6-chloro-2-ethyl-N-[[4-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 155519149) has the molecular formula C31H31ClF3N5O2 and a molecular weight of 598.07 g/mol. Its IUPAC name is 6-chloro-2-ethyl-N-[[4-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-2-ethyl-N-[[4-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
PubChem CID155519149
Molecular FormulaC31H31ClF3N5O2
Molecular Weight598.07 g/mol
Exact Mass597.21
IUPAC Name6-chloro-2-ethyl-N-[[4-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
SMILESCCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CC3CN(Cc4ccc(OC(F)(F)F)cc4)CC3C2)cc1
InChIInChI=1S/C31H31ClF3N5O2/c1-2-27-29(40-19-24(32)7-12-28(40)37-27)30(41)36-13-20-3-8-25(9-4-20)39-17-22-15-38(16-23(22)18-39)14-21-5-10-26(11-6-21)42-31(33,34)35/h3-12,19,22-23H,2,13-18H2,1H3,(H,36,41)
InChIKeyPMYGYLCWJWIKAF-UHFFFAOYSA-N
XLogP5.95
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.07
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 6-chloro-2-ethyl-N-[[4-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethyl-N-[[4-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-2-ethyl-N-[[4-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide (CID 155519149) is 6-chloro-2-ethyl-N-[[4-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-2-ethyl-N-[[4-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-2-ethyl-N-[[4-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide is CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CC3CN(Cc4ccc(OC(F)(F)F)cc4)CC3C2)cc1.
What is the InChIKey of 6-chloro-2-ethyl-N-[[4-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is PMYGYLCWJWIKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF3N5O2/c1-2-27-29(40-19-24(32)7-12-28(40)37-27)30(41)36-13-20-3-8-25(9-4-20)39-17-22-15-38(16-23(22)18-39)14-21-5-10-26(11-6-21)42-31(33,34)35/h3-12,19,22-23H,2,13-18H2,1H3,(H,36,41).
What are the key properties of 6-chloro-2-ethyl-N-[[4-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?
6-chloro-2-ethyl-N-[[4-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 598.07 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethyl-N-[[4-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 155519149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).