5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

C32H27F5N4O2 — CID 147389764

IUPAC5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C2CC(C3)C2)Cc2cc(F)cc(F)c2)ccc1F
InChIInChI=1S/C32H27F5N4O2/c33-21-9-17(10-22(34)14-21)6-19(28-24(2-1-5-39-28)18-3-4-27(35)25(13-18)32(38)43)12-23(42)15-41-30-20-7-16(8-20)11-26(30)29(40-41)31(36)37/h1-5,9-10,13-14,16,19-20,31H,6-8,11-12,15H2,(H2,38,43)/t16?,19-,20?/m1/s1
InChIKeyDMQCUXDUNMGQAU-NQKNOSNGSA-N
MW594.58 g/mol
LogP6.43
Rot. Bonds10

About 5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 147389764) has the molecular formula C32H27F5N4O2 and a molecular weight of 594.58 g/mol. Its IUPAC name is 5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID147389764
Molecular FormulaC32H27F5N4O2
Molecular Weight594.58 g/mol
Exact Mass594.21
IUPAC Name5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C2CC(C3)C2)Cc2cc(F)cc(F)c2)ccc1F
InChIInChI=1S/C32H27F5N4O2/c33-21-9-17(10-22(34)14-21)6-19(28-24(2-1-5-39-28)18-3-4-27(35)25(13-18)32(38)43)12-23(42)15-41-30-20-7-16(8-20)11-26(30)29(40-41)31(36)37/h1-5,9-10,13-14,16,19-20,31H,6-8,11-12,15H2,(H2,38,43)/t16?,19-,20?/m1/s1
InChIKeyDMQCUXDUNMGQAU-NQKNOSNGSA-N
XLogP6.43
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.58
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide with MolForge

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Related Compounds

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CID 45138012
6-(1-(4-(trifluoromethyl)benzyl)-1H-indazol-5-yl)picolinamide
CID 118414027
1-(4-Fluorophenyl)-8-(pyridine-4-carbonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291674
4-methyl-N-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]-3-(3-pyridin-3-ylanilino)benzamide
CID 172457184
3-cyclopropyl-5-fluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide
CID 177051823
N-{(1Z)-1-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]-3-oxo-3-[(pyridin-3-ylmethyl)amino]prop-1-en-2-yl}-4-methylbenzamide
CID 5349525
N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-6-phenylpyrazolo[1,5-a]pyridine-3-carboxamide
CID 16659691
N-(2-adamantyl)-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 17748422
1-[4-Benzyl-3-(2,2,2-trifluoroacetyl)piperidin-1-yl]indole-5-carboxamide
CID 18504898
1-(4-Benzylpiperidin-1-yl)-3-(2,2,2-trifluoroacetyl)indole-5-carboxamide
CID 18504950
2,2,2-Trifluoro-1-[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-7-yl]ethanone
CID 21027350
(4-Fluorophenyl)-[2-(4-fluorophenyl)-3-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyridin-7-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (CID 147389764) is 5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C2CC(C3)C2)Cc2cc(F)cc(F)c2)ccc1F.
What is the InChIKey of 5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is DMQCUXDUNMGQAU-NQKNOSNGSA-N. The full InChI is InChI=1S/C32H27F5N4O2/c33-21-9-17(10-22(34)14-21)6-19(28-24(2-1-5-39-28)18-3-4-27(35)25(13-18)32(38)43)12-23(42)15-41-30-20-7-16(8-20)11-26(30)29(40-41)31(36)37/h1-5,9-10,13-14,16,19-20,31H,6-8,11-12,15H2,(H2,38,43)/t16?,19-,20?/m1/s1.
What are the key properties of 5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 594.58 g/mol, XLogP of 6.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 147389764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).