N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide

C25H22ClF3N4O — CID 122445559

IUPACN-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
SMILESC[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClF3N4O/c1-16(18-6-10-20(26)11-7-18)31-23(34)13-12-22-32-21-3-2-14-30-24(21)33(22)15-17-4-8-19(9-5-17)25(27,28)29/h2-11,14,16H,12-13,15H2,1H3,(H,31,34)/t16-/m0/s1
InChIKeyQCPLKLWIHLHYHO-INIZCTEOSA-N
MW486.93 g/mol
LogP5.96
Rot. Bonds7

About N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide

N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide (PubChem CID 122445559) has the molecular formula C25H22ClF3N4O and a molecular weight of 486.93 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
PubChem CID122445559
Molecular FormulaC25H22ClF3N4O
Molecular Weight486.93 g/mol
Exact Mass486.14
IUPAC NameN-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
SMILESC[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClF3N4O/c1-16(18-6-10-20(26)11-7-18)31-23(34)13-12-22-32-21-3-2-14-30-24(21)33(22)15-17-4-8-19(9-5-17)25(27,28)29/h2-11,14,16H,12-13,15H2,1H3,(H,31,34)/t16-/m0/s1
InChIKeyQCPLKLWIHLHYHO-INIZCTEOSA-N
XLogP5.96
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.93
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide?
The IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide (CID 122445559) is N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide.
What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide?
The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide is C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide?
The InChIKey is QCPLKLWIHLHYHO-INIZCTEOSA-N. The full InChI is InChI=1S/C25H22ClF3N4O/c1-16(18-6-10-20(26)11-7-18)31-23(34)13-12-22-32-21-3-2-14-30-24(21)33(22)15-17-4-8-19(9-5-17)25(27,28)29/h2-11,14,16H,12-13,15H2,1H3,(H,31,34)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide?
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide has a molecular weight of 486.93 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide is sourced from PubChem (CID 122445559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).