3-chloro-6-[[4-[(3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide;ethane

C28H24Cl2FN5O2 — CID 145002044

IUPAC3-chloro-6-[[4-[(3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide;ethane
SMILESCC.NC(=O)c1cc(Cc2cc(C(=O)NCc3ccc4[nH]cc(Cl)c4c3F)ccn2)cc2cc(Cl)cnc12
InChIInChI=1S/C26H18Cl2FN5O2.C2H6/c27-17-8-16-5-13(7-19(25(30)35)24(16)33-11-17)6-18-9-14(3-4-31-18)26(36)34-10-15-1-2-21-22(23(15)29)20(28)12-32-21;1-2/h1-5,7-9,11-12,32H,6,10H2,(H2,30,35)(H,34,36);1-2H3
InChIKeyIZBCXETTYBPPOF-UHFFFAOYSA-N
MW552.44 g/mol
LogP6.20
Rot. Bonds6

About 3-chloro-6-[[4-[(3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide;ethane

3-chloro-6-[[4-[(3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide;ethane (PubChem CID 145002044) has the molecular formula C28H24Cl2FN5O2 and a molecular weight of 552.44 g/mol. Its IUPAC name is 3-chloro-6-[[4-[(3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide;ethane.

Molecular Properties

Compound Name3-chloro-6-[[4-[(3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide;ethane
PubChem CID145002044
Molecular FormulaC28H24Cl2FN5O2
Molecular Weight552.44 g/mol
Exact Mass551.13
IUPAC Name3-chloro-6-[[4-[(3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide;ethane
SMILESCC.NC(=O)c1cc(Cc2cc(C(=O)NCc3ccc4[nH]cc(Cl)c4c3F)ccn2)cc2cc(Cl)cnc12
InChIInChI=1S/C26H18Cl2FN5O2.C2H6/c27-17-8-16-5-13(7-19(25(30)35)24(16)33-11-17)6-18-9-14(3-4-31-18)26(36)34-10-15-1-2-21-22(23(15)29)20(28)12-32-21;1-2/h1-5,7-9,11-12,32H,6,10H2,(H2,30,35)(H,34,36);1-2H3
InChIKeyIZBCXETTYBPPOF-UHFFFAOYSA-N
XLogP6.20
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.44
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-cyanoquinoline-8-carboxamide
CID 146325917
6-[[4-[(6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-methylquinoline-8-carboxamide
CID 118665428
6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-cyanoquinoline-8-carboxamide
CID 146326177
N-[[4-amino-3-(difluoromethoxy)-2-fluorophenyl]methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane
CID 177191376
5-(aminomethyl)-6-methylpyridin-2-amine;2-[(3-chloro-8-methoxycarbonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;bis(methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate);hydrochloride
CID 160730229
N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,3-oxazole-5-carboxamide
CID 139330305
5-(aminomethyl)-6-methylpyridin-2-amine;N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane
CID 160509135
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-chloroisoquinolin-3-yl)methyl]pyridine-4-carboxamide
CID 146325929
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[[6-(methylaminomethyl)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 144881115
N-[(3-chloro-1H-indol-5-yl)methyl]-2-[(3-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118213098
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(hydroxymethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide
CID 118665190
lithium;alumane;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(hydroxymethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide;hydride;methane;methyl 6-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate
CID 159033488

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[[4-[(3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide;ethane?
The IUPAC name of 3-chloro-6-[[4-[(3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide;ethane (CID 145002044) is 3-chloro-6-[[4-[(3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide;ethane.
What is the SMILES notation for 3-chloro-6-[[4-[(3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide;ethane?
The canonical SMILES for 3-chloro-6-[[4-[(3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide;ethane is CC.NC(=O)c1cc(Cc2cc(C(=O)NCc3ccc4[nH]cc(Cl)c4c3F)ccn2)cc2cc(Cl)cnc12.
What is the InChIKey of 3-chloro-6-[[4-[(3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide;ethane?
The InChIKey is IZBCXETTYBPPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2FN5O2.C2H6/c27-17-8-16-5-13(7-19(25(30)35)24(16)33-11-17)6-18-9-14(3-4-31-18)26(36)34-10-15-1-2-21-22(23(15)29)20(28)12-32-21;1-2/h1-5,7-9,11-12,32H,6,10H2,(H2,30,35)(H,34,36);1-2H3.
What are the key properties of 3-chloro-6-[[4-[(3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide;ethane?
3-chloro-6-[[4-[(3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide;ethane has a molecular weight of 552.44 g/mol, XLogP of 6.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[[4-[(3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide;ethane is sourced from PubChem (CID 145002044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).