3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-[3-[3-[2-fluoro-4-[2-oxo-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-3-yl]phenoxy]-5-propan-2-yloxyphenyl]prop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one

C55H51FN8O7 — CID 139331851

IUPAC3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-[3-[3-[2-fluoro-4-[2-oxo-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-3-yl]phenoxy]-5-propan-2-yloxyphenyl]prop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4cc(C=CC(=O)N5CC[C@@H](n6c(=O)n(-c7ccc(Oc8cccc(C)c8C)cc7)c7cnccc76)C5)cc(OC(C)C)c4)c(F)c3)c3cnccc32)C1
InChIInChI=1S/C55H51FN8O7/c1-6-52(65)59-24-20-40(32-59)64-47-19-23-58-31-49(47)62(55(64)68)39-13-16-51(45(56)28-39)71-44-27-37(26-43(29-44)69-34(2)3)10-17-53(66)60-25-21-41(33-60)63-46-18-22-57-30-48(46)61(54(63)67)38-11-14-42(15-12-38)70-50-9-7-8-35(4)36(50)5/h6-19,22-23,26-31,34,40-41H,1,20-21,24-25,32-33H2,2-5H3/t40-,41-/m1/s1
InChIKeyGKLPKJFKSDOQBC-GYOJGHLZSA-N
MW955.06 g/mol
LogP9.26
Rot. Bonds13

About 3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-[3-[3-[2-fluoro-4-[2-oxo-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-3-yl]phenoxy]-5-propan-2-yloxyphenyl]prop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one

3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-[3-[3-[2-fluoro-4-[2-oxo-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-3-yl]phenoxy]-5-propan-2-yloxyphenyl]prop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (PubChem CID 139331851) has the molecular formula C55H51FN8O7 and a molecular weight of 955.06 g/mol. Its IUPAC name is 3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-[3-[3-[2-fluoro-4-[2-oxo-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-3-yl]phenoxy]-5-propan-2-yloxyphenyl]prop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-[3-[3-[2-fluoro-4-[2-oxo-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-3-yl]phenoxy]-5-propan-2-yloxyphenyl]prop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
PubChem CID139331851
Molecular FormulaC55H51FN8O7
Molecular Weight955.06 g/mol
Exact Mass954.39
IUPAC Name3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-[3-[3-[2-fluoro-4-[2-oxo-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-3-yl]phenoxy]-5-propan-2-yloxyphenyl]prop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4cc(C=CC(=O)N5CC[C@@H](n6c(=O)n(-c7ccc(Oc8cccc(C)c8C)cc7)c7cnccc76)C5)cc(OC(C)C)c4)c(F)c3)c3cnccc32)C1
InChIInChI=1S/C55H51FN8O7/c1-6-52(65)59-24-20-40(32-59)64-47-19-23-58-31-49(47)62(55(64)68)39-13-16-51(45(56)28-39)71-44-27-37(26-43(29-44)69-34(2)3)10-17-53(66)60-25-21-41(33-60)63-46-18-22-57-30-48(46)61(54(63)67)38-11-14-42(15-12-38)70-50-9-7-8-35(4)36(50)5/h6-19,22-23,26-31,34,40-41H,1,20-21,24-25,32-33H2,2-5H3/t40-,41-/m1/s1
InChIKeyGKLPKJFKSDOQBC-GYOJGHLZSA-N
XLogP9.26
TPSA147.95 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.06
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-[3-[3-[2-fluoro-4-[2-oxo-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-3-yl]phenoxy]-5-propan-2-yloxyphenyl]prop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-[3-[3-[2-fluoro-4-[2-oxo-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-3-yl]phenoxy]-5-propan-2-yloxyphenyl]prop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-[3-[3-[2-fluoro-4-[2-oxo-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-3-yl]phenoxy]-5-propan-2-yloxyphenyl]prop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (CID 139331851) is 3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-[3-[3-[2-fluoro-4-[2-oxo-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-3-yl]phenoxy]-5-propan-2-yloxyphenyl]prop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-[3-[3-[2-fluoro-4-[2-oxo-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-3-yl]phenoxy]-5-propan-2-yloxyphenyl]prop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-[3-[3-[2-fluoro-4-[2-oxo-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-3-yl]phenoxy]-5-propan-2-yloxyphenyl]prop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4cc(C=CC(=O)N5CC[C@@H](n6c(=O)n(-c7ccc(Oc8cccc(C)c8C)cc7)c7cnccc76)C5)cc(OC(C)C)c4)c(F)c3)c3cnccc32)C1.
What is the InChIKey of 3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-[3-[3-[2-fluoro-4-[2-oxo-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-3-yl]phenoxy]-5-propan-2-yloxyphenyl]prop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The InChIKey is GKLPKJFKSDOQBC-GYOJGHLZSA-N. The full InChI is InChI=1S/C55H51FN8O7/c1-6-52(65)59-24-20-40(32-59)64-47-19-23-58-31-49(47)62(55(64)68)39-13-16-51(45(56)28-39)71-44-27-37(26-43(29-44)69-34(2)3)10-17-53(66)60-25-21-41(33-60)63-46-18-22-57-30-48(46)61(54(63)67)38-11-14-42(15-12-38)70-50-9-7-8-35(4)36(50)5/h6-19,22-23,26-31,34,40-41H,1,20-21,24-25,32-33H2,2-5H3/t40-,41-/m1/s1.
What are the key properties of 3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-[3-[3-[2-fluoro-4-[2-oxo-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-3-yl]phenoxy]-5-propan-2-yloxyphenyl]prop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-[3-[3-[2-fluoro-4-[2-oxo-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-3-yl]phenoxy]-5-propan-2-yloxyphenyl]prop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 955.06 g/mol, XLogP of 9.26, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dimethylphenoxy)phenyl]-1-[(3R)-1-[3-[3-[2-fluoro-4-[2-oxo-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-3-yl]phenoxy]-5-propan-2-yloxyphenyl]prop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 139331851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).