N-[1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;ethane

C33H29F8N5O — CID 145080921

IUPACN-[1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;ethane
SMILESC=C(N)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)C2CC32)ccc1F.CC
InChIInChI=1S/C31H23F8N5O.C2H6/c1-14(40)20-10-16(4-5-23(20)34)19-3-2-6-41-27(19)24(9-15-7-17(32)11-18(33)8-15)42-25(45)13-44-29-26(28(43-44)31(37,38)39)21-12-22(21)30(29,35)36;1-2/h2-8,10-11,21-22,24H,1,9,12-13,40H2,(H,42,45);1-2H3
InChIKeyRLLJLKIQDZMOKX-UHFFFAOYSA-N
MW663.61 g/mol
LogP7.65
Rot. Bonds8

About N-[1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;ethane

N-[1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;ethane (PubChem CID 145080921) has the molecular formula C33H29F8N5O and a molecular weight of 663.61 g/mol. Its IUPAC name is N-[1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;ethane.

Molecular Properties

Compound NameN-[1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;ethane
PubChem CID145080921
Molecular FormulaC33H29F8N5O
Molecular Weight663.61 g/mol
Exact Mass663.22
IUPAC NameN-[1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;ethane
SMILESC=C(N)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)C2CC32)ccc1F.CC
InChIInChI=1S/C31H23F8N5O.C2H6/c1-14(40)20-10-16(4-5-23(20)34)19-3-2-6-41-27(19)24(9-15-7-17(32)11-18(33)8-15)42-25(45)13-44-29-26(28(43-44)31(37,38)39)21-12-22(21)30(29,35)36;1-2/h2-8,10-11,21-22,24H,1,9,12-13,40H2,(H,42,45);1-2H3
InChIKeyRLLJLKIQDZMOKX-UHFFFAOYSA-N
XLogP7.65
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.61
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;ethane 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
(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
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
US11008312, Example 152
CID 139432272
(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 165138712
(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[4-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxamide
CID 165138973
(2S,4R)-1-[2-[3-(difluoromethyl)pyrazol-1-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 165139292
(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-[4-(difluoromethyl)-1-methylpyrazol-5-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 165139643
(2S,4R)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[5-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxamide
CID 165140258
(2S,4R)-1-(2-(5-(difluoromethyl)-1H-pyrazol-1-yl)acetyl)-4-fluoro-N-((S)-(6-fluoro-5-isopropylpyridin-2-yl)(phenyl)methyl)pyrrolidine-2-carboxamide
CID 165140618
(2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 165140669

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;ethane?
The IUPAC name of N-[1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;ethane (CID 145080921) is N-[1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;ethane.
What is the SMILES notation for N-[1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;ethane?
The canonical SMILES for N-[1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;ethane is C=C(N)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)C2CC32)ccc1F.CC.
What is the InChIKey of N-[1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;ethane?
The InChIKey is RLLJLKIQDZMOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F8N5O.C2H6/c1-14(40)20-10-16(4-5-23(20)34)19-3-2-6-41-27(19)24(9-15-7-17(32)11-18(33)8-15)42-25(45)13-44-29-26(28(43-44)31(37,38)39)21-12-22(21)30(29,35)36;1-2/h2-8,10-11,21-22,24H,1,9,12-13,40H2,(H,42,45);1-2H3.
What are the key properties of N-[1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;ethane?
N-[1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;ethane has a molecular weight of 663.61 g/mol, XLogP of 7.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;ethane is sourced from PubChem (CID 145080921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).