2-[[2-(acetamidomethyl)quinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide

C28H23ClFN5O2 — CID 118665193

IUPAC2-[[2-(acetamidomethyl)quinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide
SMILESCC(=O)NCc1ccc2cc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)ccc2n1
InChIInChI=1S/C28H23ClFN5O2/c1-16(36)32-14-21-4-3-18-8-17(2-5-26(18)35-21)9-22-10-19(6-7-31-22)28(37)34-13-20-11-23-24(29)15-33-27(23)12-25(20)30/h2-8,10-12,15,33H,9,13-14H2,1H3,(H,32,36)(H,34,37)
InChIKeyVKZVWMJENMIADE-UHFFFAOYSA-N
MW515.98 g/mol
LogP5.06
Rot. Bonds7

About 2-[[2-(acetamidomethyl)quinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide

2-[[2-(acetamidomethyl)quinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide (PubChem CID 118665193) has the molecular formula C28H23ClFN5O2 and a molecular weight of 515.98 g/mol. Its IUPAC name is 2-[[2-(acetamidomethyl)quinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[[2-(acetamidomethyl)quinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide
PubChem CID118665193
Molecular FormulaC28H23ClFN5O2
Molecular Weight515.98 g/mol
Exact Mass515.15
IUPAC Name2-[[2-(acetamidomethyl)quinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide
SMILESCC(=O)NCc1ccc2cc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)ccc2n1
InChIInChI=1S/C28H23ClFN5O2/c1-16(36)32-14-21-4-3-18-8-17(2-5-26(18)35-21)9-22-10-19(6-7-31-22)28(37)34-13-20-11-23-24(29)15-33-27(23)12-25(20)30/h2-8,10-12,15,33H,9,13-14H2,1H3,(H,32,36)(H,34,37)
InChIKeyVKZVWMJENMIADE-UHFFFAOYSA-N
XLogP5.06
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.98
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(acetamidomethyl)quinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of 2-[[2-(acetamidomethyl)quinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide (CID 118665193) is 2-[[2-(acetamidomethyl)quinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[[2-(acetamidomethyl)quinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[[2-(acetamidomethyl)quinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide is CC(=O)NCc1ccc2cc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)ccc2n1.
What is the InChIKey of 2-[[2-(acetamidomethyl)quinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide?
The InChIKey is VKZVWMJENMIADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN5O2/c1-16(36)32-14-21-4-3-18-8-17(2-5-26(18)35-21)9-22-10-19(6-7-31-22)28(37)34-13-20-11-23-24(29)15-33-27(23)12-25(20)30/h2-8,10-12,15,33H,9,13-14H2,1H3,(H,32,36)(H,34,37).
What are the key properties of 2-[[2-(acetamidomethyl)quinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide?
2-[[2-(acetamidomethyl)quinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide has a molecular weight of 515.98 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(acetamidomethyl)quinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118665193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).