3-[4-(3-cyclopropylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(3-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one;1-[(3R)-3-[3-[4-(3-methylphenoxy)phenyl]-2-sulfanylideneimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C80H73FN12O8S — CID 159889502

IUPAC3-[4-(3-cyclopropylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(3-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one;1-[(3R)-3-[3-[4-(3-methylphenoxy)phenyl]-2-sulfanylideneimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)c(F)c3)c3cnccc32)C1.C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4cccc(C5CC5)c4)cc3)c3cnccc32)C1.C=CC(=O)N1CC[C@@H](n2c(=S)n(-c3ccc(Oc4cccc(C)c4)cc3)c3cnccc32)C1
InChIInChI=1S/C28H26N4O3.C26H23FN4O3.C26H24N4O2S/c1-2-27(33)30-15-13-22(18-30)32-25-12-14-29-17-26(25)31(28(32)34)21-8-10-23(11-9-21)35-24-5-3-4-20(16-24)19-6-7-19;1-2-25(32)29-14-6-7-19(17-29)31-22-12-13-28-16-23(22)30(26(31)33)18-10-11-24(21(27)15-18)34-20-8-4-3-5-9-20;1-3-25(31)28-14-12-20(17-28)30-23-11-13-27-16-24(23)29(26(30)33)19-7-9-21(10-8-19)32-22-6-4-5-18(2)15-22/h2-5,8-12,14,16-17,19,22H,1,6-7,13,15,18H2;2-5,8-13,15-16,19H,1,6-7,14,17H2;3-11,13,15-16,20H,1,12,14,17H2,2H3/t22-;19-;20-/m111/s1
InChIKeyNUOHPWKAXMYRAR-VBRXKQJOSA-N
MW1381.60 g/mol
LogP14.90
Rot. Bonds16

About 3-[4-(3-cyclopropylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(3-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one;1-[(3R)-3-[3-[4-(3-methylphenoxy)phenyl]-2-sulfanylideneimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

3-[4-(3-cyclopropylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(3-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one;1-[(3R)-3-[3-[4-(3-methylphenoxy)phenyl]-2-sulfanylideneimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 159889502) has the molecular formula C80H73FN12O8S and a molecular weight of 1381.60 g/mol. Its IUPAC name is 3-[4-(3-cyclopropylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(3-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one;1-[(3R)-3-[3-[4-(3-methylphenoxy)phenyl]-2-sulfanylideneimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-(3-cyclopropylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(3-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one;1-[(3R)-3-[3-[4-(3-methylphenoxy)phenyl]-2-sulfanylideneimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID159889502
Molecular FormulaC80H73FN12O8S
Molecular Weight1381.60 g/mol
Exact Mass1380.54
IUPAC Name3-[4-(3-cyclopropylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(3-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one;1-[(3R)-3-[3-[4-(3-methylphenoxy)phenyl]-2-sulfanylideneimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)c(F)c3)c3cnccc32)C1.C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4cccc(C5CC5)c4)cc3)c3cnccc32)C1.C=CC(=O)N1CC[C@@H](n2c(=S)n(-c3ccc(Oc4cccc(C)c4)cc3)c3cnccc32)C1
InChIInChI=1S/C28H26N4O3.C26H23FN4O3.C26H24N4O2S/c1-2-27(33)30-15-13-22(18-30)32-25-12-14-29-17-26(25)31(28(32)34)21-8-10-23(11-9-21)35-24-5-3-4-20(16-24)19-6-7-19;1-2-25(32)29-14-6-7-19(17-29)31-22-12-13-28-16-23(22)30(26(31)33)18-10-11-24(21(27)15-18)34-20-8-4-3-5-9-20;1-3-25(31)28-14-12-20(17-28)30-23-11-13-27-16-24(23)29(26(30)33)19-7-9-21(10-8-19)32-22-6-4-5-18(2)15-22/h2-5,8-12,14,16-17,19,22H,1,6-7,13,15,18H2;2-5,8-13,15-16,19H,1,6-7,14,17H2;3-11,13,15-16,20H,1,12,14,17H2,2H3/t22-;19-;20-/m111/s1
InChIKeyNUOHPWKAXMYRAR-VBRXKQJOSA-N
XLogP14.90
TPSA191.01 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001381.60
LogP ≤ 514.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[4-(3-cyclopropylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(3-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one;1-[(3R)-3-[3-[4-(3-methylphenoxy)phenyl]-2-sulfanylideneimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-cyclopropylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(3-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one;1-[(3R)-3-[3-[4-(3-methylphenoxy)phenyl]-2-sulfanylideneimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-[4-(3-cyclopropylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(3-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one;1-[(3R)-3-[3-[4-(3-methylphenoxy)phenyl]-2-sulfanylideneimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 159889502) is 3-[4-(3-cyclopropylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(3-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one;1-[(3R)-3-[3-[4-(3-methylphenoxy)phenyl]-2-sulfanylideneimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-[4-(3-cyclopropylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(3-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one;1-[(3R)-3-[3-[4-(3-methylphenoxy)phenyl]-2-sulfanylideneimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-[4-(3-cyclopropylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(3-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one;1-[(3R)-3-[3-[4-(3-methylphenoxy)phenyl]-2-sulfanylideneimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)c(F)c3)c3cnccc32)C1.C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4cccc(C5CC5)c4)cc3)c3cnccc32)C1.C=CC(=O)N1CC[C@@H](n2c(=S)n(-c3ccc(Oc4cccc(C)c4)cc3)c3cnccc32)C1.
What is the InChIKey of 3-[4-(3-cyclopropylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(3-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one;1-[(3R)-3-[3-[4-(3-methylphenoxy)phenyl]-2-sulfanylideneimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is NUOHPWKAXMYRAR-VBRXKQJOSA-N. The full InChI is InChI=1S/C28H26N4O3.C26H23FN4O3.C26H24N4O2S/c1-2-27(33)30-15-13-22(18-30)32-25-12-14-29-17-26(25)31(28(32)34)21-8-10-23(11-9-21)35-24-5-3-4-20(16-24)19-6-7-19;1-2-25(32)29-14-6-7-19(17-29)31-22-12-13-28-16-23(22)30(26(31)33)18-10-11-24(21(27)15-18)34-20-8-4-3-5-9-20;1-3-25(31)28-14-12-20(17-28)30-23-11-13-27-16-24(23)29(26(30)33)19-7-9-21(10-8-19)32-22-6-4-5-18(2)15-22/h2-5,8-12,14,16-17,19,22H,1,6-7,13,15,18H2;2-5,8-13,15-16,19H,1,6-7,14,17H2;3-11,13,15-16,20H,1,12,14,17H2,2H3/t22-;19-;20-/m111/s1.
What are the key properties of 3-[4-(3-cyclopropylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(3-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one;1-[(3R)-3-[3-[4-(3-methylphenoxy)phenyl]-2-sulfanylideneimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
3-[4-(3-cyclopropylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(3-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one;1-[(3R)-3-[3-[4-(3-methylphenoxy)phenyl]-2-sulfanylideneimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 1381.60 g/mol, XLogP of 14.90, 16 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-cyclopropylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one;3-(3-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one;1-[(3R)-3-[3-[4-(3-methylphenoxy)phenyl]-2-sulfanylideneimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159889502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).