6-chloro-2-ethyl-N-[[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide

C29H29ClFN5O2 — CID 71009991

IUPAC6-chloro-2-ethyl-N-[[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
SMILESCCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C29H29ClFN5O2/c1-2-25-28(36-19-22(30)7-12-26(36)33-25)29(38)32-18-21-5-10-24(11-6-21)34-13-15-35(16-14-34)27(37)17-20-3-8-23(31)9-4-20/h3-12,19H,2,13-18H2,1H3,(H,32,38)
InChIKeyMZDYYRRMTJBONX-UHFFFAOYSA-N
MW534.04 g/mol
LogP4.51
Rot. Bonds7

About 6-chloro-2-ethyl-N-[[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide

6-chloro-2-ethyl-N-[[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 71009991) has the molecular formula C29H29ClFN5O2 and a molecular weight of 534.04 g/mol. Its IUPAC name is 6-chloro-2-ethyl-N-[[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-2-ethyl-N-[[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
PubChem CID71009991
Molecular FormulaC29H29ClFN5O2
Molecular Weight534.04 g/mol
Exact Mass533.20
IUPAC Name6-chloro-2-ethyl-N-[[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
SMILESCCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C29H29ClFN5O2/c1-2-25-28(36-19-22(30)7-12-26(36)33-25)29(38)32-18-21-5-10-24(11-6-21)34-13-15-35(16-14-34)27(37)17-20-3-8-23(31)9-4-20/h3-12,19H,2,13-18H2,1H3,(H,32,38)
InChIKeyMZDYYRRMTJBONX-UHFFFAOYSA-N
XLogP4.51
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.04
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-2-ethyl-N-[[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide (CID 71009991) is 6-chloro-2-ethyl-N-[[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-2-ethyl-N-[[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-2-ethyl-N-[[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide is CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 6-chloro-2-ethyl-N-[[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is MZDYYRRMTJBONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN5O2/c1-2-25-28(36-19-22(30)7-12-26(36)33-25)29(38)32-18-21-5-10-24(11-6-21)34-13-15-35(16-14-34)27(37)17-20-3-8-23(31)9-4-20/h3-12,19H,2,13-18H2,1H3,(H,32,38).
What are the key properties of 6-chloro-2-ethyl-N-[[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?
6-chloro-2-ethyl-N-[[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 534.04 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethyl-N-[[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 71009991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).