4-[[4-(benzhydrylideneamino)-1-methyl-2-prop-2-enylimidazo[4,5-c]pyridin-6-yl]-methylamino]-3-ethyl-5-fluorobenzoic acid

C33H30FN5O2 — CID 126495010

IUPAC4-[[4-(benzhydrylideneamino)-1-methyl-2-prop-2-enylimidazo[4,5-c]pyridin-6-yl]-methylamino]-3-ethyl-5-fluorobenzoic acid
SMILESC=CCc1nc2c(N=C(c3ccccc3)c3ccccc3)nc(N(C)c3c(F)cc(C(=O)O)cc3CC)cc2n1C
InChIInChI=1S/C33H30FN5O2/c1-5-13-27-35-30-26(38(27)3)20-28(39(4)31-21(6-2)18-24(33(40)41)19-25(31)34)36-32(30)37-29(22-14-9-7-10-15-22)23-16-11-8-12-17-23/h5,7-12,14-20H,1,6,13H2,2-4H3,(H,40,41)
InChIKeyYGZWWYKFOHUFNQ-UHFFFAOYSA-N
MW547.63 g/mol
LogP7.03
Rot. Bonds9

About 4-[[4-(benzhydrylideneamino)-1-methyl-2-prop-2-enylimidazo[4,5-c]pyridin-6-yl]-methylamino]-3-ethyl-5-fluorobenzoic acid

4-[[4-(benzhydrylideneamino)-1-methyl-2-prop-2-enylimidazo[4,5-c]pyridin-6-yl]-methylamino]-3-ethyl-5-fluorobenzoic acid (PubChem CID 126495010) has the molecular formula C33H30FN5O2 and a molecular weight of 547.63 g/mol. Its IUPAC name is 4-[[4-(benzhydrylideneamino)-1-methyl-2-prop-2-enylimidazo[4,5-c]pyridin-6-yl]-methylamino]-3-ethyl-5-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[4-(benzhydrylideneamino)-1-methyl-2-prop-2-enylimidazo[4,5-c]pyridin-6-yl]-methylamino]-3-ethyl-5-fluorobenzoic acid
PubChem CID126495010
Molecular FormulaC33H30FN5O2
Molecular Weight547.63 g/mol
Exact Mass547.24
IUPAC Name4-[[4-(benzhydrylideneamino)-1-methyl-2-prop-2-enylimidazo[4,5-c]pyridin-6-yl]-methylamino]-3-ethyl-5-fluorobenzoic acid
SMILESC=CCc1nc2c(N=C(c3ccccc3)c3ccccc3)nc(N(C)c3c(F)cc(C(=O)O)cc3CC)cc2n1C
InChIInChI=1S/C33H30FN5O2/c1-5-13-27-35-30-26(38(27)3)20-28(39(4)31-21(6-2)18-24(33(40)41)19-25(31)34)36-32(30)37-29(22-14-9-7-10-15-22)23-16-11-8-12-17-23/h5,7-12,14-20H,1,6,13H2,2-4H3,(H,40,41)
InChIKeyYGZWWYKFOHUFNQ-UHFFFAOYSA-N
XLogP7.03
TPSA83.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.63
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(benzhydrylideneamino)-1-methyl-2-prop-2-enylimidazo[4,5-c]pyridin-6-yl]-methylamino]-3-ethyl-5-fluorobenzoic acid?
The IUPAC name of 4-[[4-(benzhydrylideneamino)-1-methyl-2-prop-2-enylimidazo[4,5-c]pyridin-6-yl]-methylamino]-3-ethyl-5-fluorobenzoic acid (CID 126495010) is 4-[[4-(benzhydrylideneamino)-1-methyl-2-prop-2-enylimidazo[4,5-c]pyridin-6-yl]-methylamino]-3-ethyl-5-fluorobenzoic acid.
What is the SMILES notation for 4-[[4-(benzhydrylideneamino)-1-methyl-2-prop-2-enylimidazo[4,5-c]pyridin-6-yl]-methylamino]-3-ethyl-5-fluorobenzoic acid?
The canonical SMILES for 4-[[4-(benzhydrylideneamino)-1-methyl-2-prop-2-enylimidazo[4,5-c]pyridin-6-yl]-methylamino]-3-ethyl-5-fluorobenzoic acid is C=CCc1nc2c(N=C(c3ccccc3)c3ccccc3)nc(N(C)c3c(F)cc(C(=O)O)cc3CC)cc2n1C.
What is the InChIKey of 4-[[4-(benzhydrylideneamino)-1-methyl-2-prop-2-enylimidazo[4,5-c]pyridin-6-yl]-methylamino]-3-ethyl-5-fluorobenzoic acid?
The InChIKey is YGZWWYKFOHUFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN5O2/c1-5-13-27-35-30-26(38(27)3)20-28(39(4)31-21(6-2)18-24(33(40)41)19-25(31)34)36-32(30)37-29(22-14-9-7-10-15-22)23-16-11-8-12-17-23/h5,7-12,14-20H,1,6,13H2,2-4H3,(H,40,41).
What are the key properties of 4-[[4-(benzhydrylideneamino)-1-methyl-2-prop-2-enylimidazo[4,5-c]pyridin-6-yl]-methylamino]-3-ethyl-5-fluorobenzoic acid?
4-[[4-(benzhydrylideneamino)-1-methyl-2-prop-2-enylimidazo[4,5-c]pyridin-6-yl]-methylamino]-3-ethyl-5-fluorobenzoic acid has a molecular weight of 547.63 g/mol, XLogP of 7.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(benzhydrylideneamino)-1-methyl-2-prop-2-enylimidazo[4,5-c]pyridin-6-yl]-methylamino]-3-ethyl-5-fluorobenzoic acid is sourced from PubChem (CID 126495010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).