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

C30H29ClF3N5O2 — CID 155512579

IUPAC6-chloro-2-ethyl-N-[[4-[5-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
SMILESCCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CC3CN(c4ccc(OC(F)(F)F)cc4)CC3C2)cc1
InChIInChI=1S/C30H29ClF3N5O2/c1-2-26-28(39-18-22(31)5-12-27(39)36-26)29(40)35-13-19-3-6-23(7-4-19)37-14-20-16-38(17-21(20)15-37)24-8-10-25(11-9-24)41-30(32,33)34/h3-12,18,20-21H,2,13-17H2,1H3,(H,35,40)
InChIKeyCPXWYZNEKXFUEJ-UHFFFAOYSA-N
MW584.04 g/mol
LogP5.95
Rot. Bonds7

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

6-chloro-2-ethyl-N-[[4-[5-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 155512579) has the molecular formula C30H29ClF3N5O2 and a molecular weight of 584.04 g/mol. Its IUPAC name is 6-chloro-2-ethyl-N-[[4-[5-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-2-ethyl-N-[[4-[5-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
PubChem CID155512579
Molecular FormulaC30H29ClF3N5O2
Molecular Weight584.04 g/mol
Exact Mass583.20
IUPAC Name6-chloro-2-ethyl-N-[[4-[5-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
SMILESCCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CC3CN(c4ccc(OC(F)(F)F)cc4)CC3C2)cc1
InChIInChI=1S/C30H29ClF3N5O2/c1-2-26-28(39-18-22(31)5-12-27(39)36-26)29(40)35-13-19-3-6-23(7-4-19)37-14-20-16-38(17-21(20)15-37)24-8-10-25(11-9-24)41-30(32,33)34/h3-12,18,20-21H,2,13-17H2,1H3,(H,35,40)
InChIKeyCPXWYZNEKXFUEJ-UHFFFAOYSA-N
XLogP5.95
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.04
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethyl-N-[[4-[5-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-2-ethyl-N-[[4-[5-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide (CID 155512579) is 6-chloro-2-ethyl-N-[[4-[5-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-2-ethyl-N-[[4-[5-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-2-ethyl-N-[[4-[5-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide is CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CC3CN(c4ccc(OC(F)(F)F)cc4)CC3C2)cc1.
What is the InChIKey of 6-chloro-2-ethyl-N-[[4-[5-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is CPXWYZNEKXFUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3N5O2/c1-2-26-28(39-18-22(31)5-12-27(39)36-26)29(40)35-13-19-3-6-23(7-4-19)37-14-20-16-38(17-21(20)15-37)24-8-10-25(11-9-24)41-30(32,33)34/h3-12,18,20-21H,2,13-17H2,1H3,(H,35,40).
What are the key properties of 6-chloro-2-ethyl-N-[[4-[5-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?
6-chloro-2-ethyl-N-[[4-[5-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 584.04 g/mol, XLogP of 5.95, 7 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-[5-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 155512579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).