3-[2-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide

C30H24F7N5O2 — CID 123871617

IUPAC3-[2-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide
SMILESNC(=O)C1C=C(c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)C=CC1F
InChIInChI=1S/C30H24F7N5O2/c31-15-6-13(7-16(32)10-15)8-22(25-17(2-1-5-39-25)14-3-4-21(33)19(9-14)29(38)44)40-23(43)12-42-27-24(26(41-42)28(34)35)18-11-20(18)30(27,36)37/h1-7,9-10,18-22,28H,8,11-12H2,(H2,38,44)(H,40,43)
InChIKeyHGNLBJCLRVZKFN-UHFFFAOYSA-N
MW619.54 g/mol
LogP5.20
Rot. Bonds9

About 3-[2-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide

3-[2-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide (PubChem CID 123871617) has the molecular formula C30H24F7N5O2 and a molecular weight of 619.54 g/mol. Its IUPAC name is 3-[2-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name3-[2-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide
PubChem CID123871617
Molecular FormulaC30H24F7N5O2
Molecular Weight619.54 g/mol
Exact Mass619.18
IUPAC Name3-[2-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide
SMILESNC(=O)C1C=C(c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)C=CC1F
InChIInChI=1S/C30H24F7N5O2/c31-15-6-13(7-16(32)10-15)8-22(25-17(2-1-5-39-25)14-3-4-21(33)19(9-14)29(38)44)40-23(43)12-42-27-24(26(41-42)28(34)35)18-11-20(18)30(27,36)37/h1-7,9-10,18-22,28H,8,11-12H2,(H2,38,44)(H,40,43)
InChIKeyHGNLBJCLRVZKFN-UHFFFAOYSA-N
XLogP5.20
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.54
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide 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)-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
2-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(2,2-dimethylpropanoylamino)-3-pyridin-3-ylpropyl]-2-fluorophenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 150954847
(2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(5-methylpyrazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138402
(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)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide
CID 165138833
(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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 3-[2-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide (CID 123871617) is 3-[2-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 3-[2-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 3-[2-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide is NC(=O)C1C=C(c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)C=CC1F.
What is the InChIKey of 3-[2-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide?
The InChIKey is HGNLBJCLRVZKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F7N5O2/c31-15-6-13(7-16(32)10-15)8-22(25-17(2-1-5-39-25)14-3-4-21(33)19(9-14)29(38)44)40-23(43)12-42-27-24(26(41-42)28(34)35)18-11-20(18)30(27,36)37/h1-7,9-10,18-22,28H,8,11-12H2,(H2,38,44)(H,40,43).
What are the key properties of 3-[2-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide?
3-[2-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide has a molecular weight of 619.54 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-6-fluorocyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 123871617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).