potassium [1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]azanide

C28H18F8KN5O — CID 144506140

IUPACpotassium [1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]azanide
SMILESNC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)[N-]n2nc(C(F)(F)F)c3c2C(F)(F)C2CC32)ccc1F.[K+]
InChIInChI=1S/C28H18F8N5O.K/c29-14-6-12(7-15(30)10-14)8-21(23-16(2-1-5-38-23)13-3-4-20(31)18(9-13)26(37)42)39-41-25-22(24(40-41)28(34,35)36)17-11-19(17)27(25,32)33;/h1-7,9-10,17,19,21H,8,11H2,(H2,37,42);/q-1;+1
InChIKeyKROLIVOTKXPDHK-UHFFFAOYSA-N
MW631.57 g/mol
LogP3.81
Rot. Bonds7

About potassium [1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]azanide

potassium [1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]azanide (PubChem CID 144506140) has the molecular formula C28H18F8KN5O and a molecular weight of 631.57 g/mol. Its IUPAC name is potassium [1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]azanide.

Molecular Properties

Compound Namepotassium [1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]azanide
PubChem CID144506140
Molecular FormulaC28H18F8KN5O
Molecular Weight631.57 g/mol
Exact Mass631.10
IUPAC Namepotassium [1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]azanide
SMILESNC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)[N-]n2nc(C(F)(F)F)c3c2C(F)(F)C2CC32)ccc1F.[K+]
InChIInChI=1S/C28H18F8N5O.K/c29-14-6-12(7-15(30)10-14)8-21(23-16(2-1-5-38-23)13-3-4-20(31)18(9-13)26(37)42)39-41-25-22(24(40-41)28(34,35)36)17-11-19(17)27(25,32)33;/h1-7,9-10,17,19,21H,8,11H2,(H2,37,42);/q-1;+1
InChIKeyKROLIVOTKXPDHK-UHFFFAOYSA-N
XLogP3.81
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.57
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze potassium [1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]azanide with MolForge

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Related Compounds

(2R,4R)-9-(2,4-difluorophenyl)-N-(2-pyridin-2-ylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720562
1-(3-(aminomethyl)phenyl)-N-(5-((cyclopropylmethylamino)(pyridin-3-yl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355774
1-(3-(aminomethyl)phenyl)-N-(5-((cyclopropylmethylamino)(pyridin-2-yl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118356158
(2R,4R)-N-(2-phenylpropan-2-yl)-9-pyridin-3-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720558
(2R,4R)-9-(2,4-difluorophenyl)-N-(2-pyridin-4-ylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720560
(2R,4R)-9-(2,4-difluorophenyl)-N-(2-pyridin-3-ylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720561
(+)-5-(1-amino-1-(3-(1-(3-(aminomethyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamido)-4-fluorophenyl)-3-cyclopropylpropyl)picolinamide
CID 126665782
7-(2,4-difluorophenyl)-N-(2-pyridin-4-ylpropan-2-yl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
CID 67061070
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 90167934
3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 177379937
N-[(4S)-2-(2-cyclopropyl-4-pyridinyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]-3,5-difluorobenzamide
CID 177050074
3,5-difluoro-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]benzamide
CID 177050087

Frequently Asked Questions

What is the IUPAC name of potassium [1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]azanide?
The IUPAC name of potassium [1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]azanide (CID 144506140) is potassium [1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]azanide.
What is the SMILES notation for potassium [1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]azanide?
The canonical SMILES for potassium [1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]azanide is NC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)[N-]n2nc(C(F)(F)F)c3c2C(F)(F)C2CC32)ccc1F.[K+].
What is the InChIKey of potassium [1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]azanide?
The InChIKey is KROLIVOTKXPDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F8N5O.K/c29-14-6-12(7-15(30)10-14)8-21(23-16(2-1-5-38-23)13-3-4-20(31)18(9-13)26(37)42)39-41-25-22(24(40-41)28(34,35)36)17-11-19(17)27(25,32)33;/h1-7,9-10,17,19,21H,8,11H2,(H2,37,42);/q-1;+1.
What are the key properties of potassium [1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]azanide?
potassium [1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]azanide has a molecular weight of 631.57 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]azanide is sourced from PubChem (CID 144506140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).