6-chloro-2-ethyl-N-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide

C27H26ClFN4O — CID 155519832

IUPAC6-chloro-2-ethyl-N-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
SMILESCCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2c(c1)CCN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C27H26ClFN4O/c1-2-24-26(33-17-22(28)7-10-25(33)31-24)27(34)30-14-19-3-6-21-16-32(12-11-20(21)13-19)15-18-4-8-23(29)9-5-18/h3-10,13,17H,2,11-12,14-16H2,1H3,(H,30,34)
InChIKeyGTOPOJSTTNUGGP-UHFFFAOYSA-N
MW476.98 g/mol
LogP5.18
Rot. Bonds6

About 6-chloro-2-ethyl-N-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide

6-chloro-2-ethyl-N-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 155519832) has the molecular formula C27H26ClFN4O and a molecular weight of 476.98 g/mol. Its IUPAC name is 6-chloro-2-ethyl-N-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-2-ethyl-N-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
PubChem CID155519832
Molecular FormulaC27H26ClFN4O
Molecular Weight476.98 g/mol
Exact Mass476.18
IUPAC Name6-chloro-2-ethyl-N-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
SMILESCCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2c(c1)CCN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C27H26ClFN4O/c1-2-24-26(33-17-22(28)7-10-25(33)31-24)27(34)30-14-19-3-6-21-16-32(12-11-20(21)13-19)15-18-4-8-23(29)9-5-18/h3-10,13,17H,2,11-12,14-16H2,1H3,(H,30,34)
InChIKeyGTOPOJSTTNUGGP-UHFFFAOYSA-N
XLogP5.18
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.98
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethyl-N-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-2-ethyl-N-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide (CID 155519832) is 6-chloro-2-ethyl-N-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-2-ethyl-N-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-2-ethyl-N-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide is CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2c(c1)CCN(Cc1ccc(F)cc1)C2.
What is the InChIKey of 6-chloro-2-ethyl-N-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is GTOPOJSTTNUGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O/c1-2-24-26(33-17-22(28)7-10-25(33)31-24)27(34)30-14-19-3-6-21-16-32(12-11-20(21)13-19)15-18-4-8-23(29)9-5-18/h3-10,13,17H,2,11-12,14-16H2,1H3,(H,30,34).
What are the key properties of 6-chloro-2-ethyl-N-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?
6-chloro-2-ethyl-N-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 476.98 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethyl-N-[[2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 155519832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).