N-[4-bromo-2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]phenyl]-3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzamide

C36H25BrClF3N6O2 — CID 71586267

IUPACN-[4-bromo-2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]phenyl]-3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzamide
SMILESO=C(Nc1ccc(Br)cc1C(=O)c1cnn(-c2ccc(Cl)c(C(F)(F)F)c2)c1)c1cccc(CN2CCc3nc4ncccc4cc3C2)c1
InChIInChI=1S/C36H25BrClF3N6O2/c37-26-6-9-32(28(15-26)33(48)25-17-43-47(20-25)27-7-8-30(38)29(16-27)36(39,40)41)45-35(49)23-4-1-3-21(13-23)18-46-12-10-31-24(19-46)14-22-5-2-11-42-34(22)44-31/h1-9,11,13-17,20H,10,12,18-19H2,(H,45,49)
InChIKeyRFUBYODKDASFKD-UHFFFAOYSA-N
MW745.99 g/mol
LogP8.29
Rot. Bonds7

About N-[4-bromo-2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]phenyl]-3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzamide

N-[4-bromo-2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]phenyl]-3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzamide (PubChem CID 71586267) has the molecular formula C36H25BrClF3N6O2 and a molecular weight of 745.99 g/mol. Its IUPAC name is N-[4-bromo-2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]phenyl]-3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[4-bromo-2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]phenyl]-3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzamide
PubChem CID71586267
Molecular FormulaC36H25BrClF3N6O2
Molecular Weight745.99 g/mol
Exact Mass744.09
IUPAC NameN-[4-bromo-2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]phenyl]-3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzamide
SMILESO=C(Nc1ccc(Br)cc1C(=O)c1cnn(-c2ccc(Cl)c(C(F)(F)F)c2)c1)c1cccc(CN2CCc3nc4ncccc4cc3C2)c1
InChIInChI=1S/C36H25BrClF3N6O2/c37-26-6-9-32(28(15-26)33(48)25-17-43-47(20-25)27-7-8-30(38)29(16-27)36(39,40)41)45-35(49)23-4-1-3-21(13-23)18-46-12-10-31-24(19-46)14-22-5-2-11-42-34(22)44-31/h1-9,11,13-17,20H,10,12,18-19H2,(H,45,49)
InChIKeyRFUBYODKDASFKD-UHFFFAOYSA-N
XLogP8.29
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.99
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]phenyl]-3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzamide?
The IUPAC name of N-[4-bromo-2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]phenyl]-3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzamide (CID 71586267) is N-[4-bromo-2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]phenyl]-3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzamide.
What is the SMILES notation for N-[4-bromo-2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]phenyl]-3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzamide?
The canonical SMILES for N-[4-bromo-2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]phenyl]-3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzamide is O=C(Nc1ccc(Br)cc1C(=O)c1cnn(-c2ccc(Cl)c(C(F)(F)F)c2)c1)c1cccc(CN2CCc3nc4ncccc4cc3C2)c1.
What is the InChIKey of N-[4-bromo-2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]phenyl]-3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzamide?
The InChIKey is RFUBYODKDASFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25BrClF3N6O2/c37-26-6-9-32(28(15-26)33(48)25-17-43-47(20-25)27-7-8-30(38)29(16-27)36(39,40)41)45-35(49)23-4-1-3-21(13-23)18-46-12-10-31-24(19-46)14-22-5-2-11-42-34(22)44-31/h1-9,11,13-17,20H,10,12,18-19H2,(H,45,49).
What are the key properties of N-[4-bromo-2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]phenyl]-3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzamide?
N-[4-bromo-2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]phenyl]-3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzamide has a molecular weight of 745.99 g/mol, XLogP of 8.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]phenyl]-3-(8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridin-7-ylmethyl)benzamide is sourced from PubChem (CID 71586267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).