3-[3-chloro-4-[(3,4-difluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one

C26H21ClF2N4O3 — CID 129032116

IUPAC3-[3-chloro-4-[(3,4-difluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(OCc4ccc(F)c(F)c4)c(Cl)c3)c3cnccc32)C1
InChIInChI=1S/C26H21ClF2N4O3/c1-2-25(34)31-10-8-18(14-31)33-22-7-9-30-13-23(22)32(26(33)35)17-4-6-24(19(27)12-17)36-15-16-3-5-20(28)21(29)11-16/h2-7,9,11-13,18H,1,8,10,14-15H2/t18-/m1/s1
InChIKeyJKCGGEBHAIKGAW-GOSISDBHSA-N
MW510.93 g/mol
LogP4.66
Rot. Bonds6

About 3-[3-chloro-4-[(3,4-difluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one

3-[3-chloro-4-[(3,4-difluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (PubChem CID 129032116) has the molecular formula C26H21ClF2N4O3 and a molecular weight of 510.93 g/mol. Its IUPAC name is 3-[3-chloro-4-[(3,4-difluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[3-chloro-4-[(3,4-difluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
PubChem CID129032116
Molecular FormulaC26H21ClF2N4O3
Molecular Weight510.93 g/mol
Exact Mass510.13
IUPAC Name3-[3-chloro-4-[(3,4-difluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(OCc4ccc(F)c(F)c4)c(Cl)c3)c3cnccc32)C1
InChIInChI=1S/C26H21ClF2N4O3/c1-2-25(34)31-10-8-18(14-31)33-22-7-9-30-13-23(22)32(26(33)35)17-4-6-24(19(27)12-17)36-15-16-3-5-20(28)21(29)11-16/h2-7,9,11-13,18H,1,8,10,14-15H2/t18-/m1/s1
InChIKeyJKCGGEBHAIKGAW-GOSISDBHSA-N
XLogP4.66
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.93
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[(3,4-difluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[3-chloro-4-[(3,4-difluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (CID 129032116) is 3-[3-chloro-4-[(3,4-difluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[3-chloro-4-[(3,4-difluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[3-chloro-4-[(3,4-difluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(OCc4ccc(F)c(F)c4)c(Cl)c3)c3cnccc32)C1.
What is the InChIKey of 3-[3-chloro-4-[(3,4-difluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The InChIKey is JKCGGEBHAIKGAW-GOSISDBHSA-N. The full InChI is InChI=1S/C26H21ClF2N4O3/c1-2-25(34)31-10-8-18(14-31)33-22-7-9-30-13-23(22)32(26(33)35)17-4-6-24(19(27)12-17)36-15-16-3-5-20(28)21(29)11-16/h2-7,9,11-13,18H,1,8,10,14-15H2/t18-/m1/s1.
What are the key properties of 3-[3-chloro-4-[(3,4-difluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
3-[3-chloro-4-[(3,4-difluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 510.93 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[(3,4-difluorophenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 129032116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).