3-[6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide

C30H28FN5O2 — CID 18754024

IUPAC3-[6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide
SMILESNC(=O)c1cccc(-n2cnc3c2C(=O)C(c2ccc(-c4ccccc4CN4CCCC4)cc2F)NC3)c1
InChIInChI=1S/C30H28FN5O2/c31-25-15-19(23-9-2-1-6-21(23)17-35-12-3-4-13-35)10-11-24(25)27-29(37)28-26(16-33-27)34-18-36(28)22-8-5-7-20(14-22)30(32)38/h1-2,5-11,14-15,18,27,33H,3-4,12-13,16-17H2,(H2,32,38)
InChIKeyLPKMDYGNBYOHPJ-UHFFFAOYSA-N
MW509.59 g/mol
LogP4.40
Rot. Bonds6

About 3-[6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide

3-[6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide (PubChem CID 18754024) has the molecular formula C30H28FN5O2 and a molecular weight of 509.59 g/mol. Its IUPAC name is 3-[6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide.

Molecular Properties

Compound Name3-[6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide
PubChem CID18754024
Molecular FormulaC30H28FN5O2
Molecular Weight509.59 g/mol
Exact Mass509.22
IUPAC Name3-[6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide
SMILESNC(=O)c1cccc(-n2cnc3c2C(=O)C(c2ccc(-c4ccccc4CN4CCCC4)cc2F)NC3)c1
InChIInChI=1S/C30H28FN5O2/c31-25-15-19(23-9-2-1-6-21(23)17-35-12-3-4-13-35)10-11-24(25)27-29(37)28-26(16-33-27)34-18-36(28)22-8-5-7-20(14-22)30(32)38/h1-2,5-11,14-15,18,27,33H,3-4,12-13,16-17H2,(H2,32,38)
InChIKeyLPKMDYGNBYOHPJ-UHFFFAOYSA-N
XLogP4.40
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide?
The IUPAC name of 3-[6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide (CID 18754024) is 3-[6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide.
What is the SMILES notation for 3-[6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide?
The canonical SMILES for 3-[6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide is NC(=O)c1cccc(-n2cnc3c2C(=O)C(c2ccc(-c4ccccc4CN4CCCC4)cc2F)NC3)c1.
What is the InChIKey of 3-[6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide?
The InChIKey is LPKMDYGNBYOHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O2/c31-25-15-19(23-9-2-1-6-21(23)17-35-12-3-4-13-35)10-11-24(25)27-29(37)28-26(16-33-27)34-18-36(28)22-8-5-7-20(14-22)30(32)38/h1-2,5-11,14-15,18,27,33H,3-4,12-13,16-17H2,(H2,32,38).
What are the key properties of 3-[6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide?
3-[6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide has a molecular weight of 509.59 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide is sourced from PubChem (CID 18754024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).