[4-[(3-cyano-4-fluorophenyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methylcarbamic acid

C21H21F3N6O3 — CID 155341485

IUPAC[4-[(3-cyano-4-fluorophenyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methylcarbamic acid
SMILESN#Cc1cc(NC(=O)N2CCc3nn4c(c3C2)C(F)(F)CCC(CNC(=O)O)C4)ccc1F
InChIInChI=1S/C21H21F3N6O3/c22-16-2-1-14(7-13(16)8-25)27-19(31)29-6-4-17-15(11-29)18-21(23,24)5-3-12(9-26-20(32)33)10-30(18)28-17/h1-2,7,12,26H,3-6,9-11H2,(H,27,31)(H,32,33)
InChIKeyKZECKDPGGKKLRI-UHFFFAOYSA-N
MW462.43 g/mol
LogP3.25
Rot. Bonds3

About [4-[(3-cyano-4-fluorophenyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methylcarbamic acid

[4-[(3-cyano-4-fluorophenyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methylcarbamic acid (PubChem CID 155341485) has the molecular formula C21H21F3N6O3 and a molecular weight of 462.43 g/mol. Its IUPAC name is [4-[(3-cyano-4-fluorophenyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[(3-cyano-4-fluorophenyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methylcarbamic acid
PubChem CID155341485
Molecular FormulaC21H21F3N6O3
Molecular Weight462.43 g/mol
Exact Mass462.16
IUPAC Name[4-[(3-cyano-4-fluorophenyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methylcarbamic acid
SMILESN#Cc1cc(NC(=O)N2CCc3nn4c(c3C2)C(F)(F)CCC(CNC(=O)O)C4)ccc1F
InChIInChI=1S/C21H21F3N6O3/c22-16-2-1-14(7-13(16)8-25)27-19(31)29-6-4-17-15(11-29)18-21(23,24)5-3-12(9-26-20(32)33)10-30(18)28-17/h1-2,7,12,26H,3-6,9-11H2,(H,27,31)(H,32,33)
InChIKeyKZECKDPGGKKLRI-UHFFFAOYSA-N
XLogP3.25
TPSA123.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [4-[(3-cyano-4-fluorophenyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methylcarbamic acid with MolForge

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Related Compounds

N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341390
N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341501
CID 155731852
CID 155731852
(12S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-(hydroxymethyl)-12-sulfanyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155352885
(11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 164828889
N-(3-cyano-4-fluorophenyl)-11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434892
N-(3-cyano-4-fluorophenyl)-13-methyl-14-oxo-11-[(2,2,2-trifluoroethylamino)methyl]-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434870
N-(3-cyano-4-fluorophenyl)-11-hydroxy-14,14-dioxo-14λ6-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155358656
methyl N-[[4-[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]carbamate
CID 155352865
N-(3-cyano-4-fluorophenyl)-11,11,13-trimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145435035
N-(3-cyano-4-fluorophenyl)-3,4,11,12,16-pentazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxamide
CID 155343303
N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxy)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434976

Frequently Asked Questions

What is the IUPAC name of [4-[(3-cyano-4-fluorophenyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methylcarbamic acid?
The IUPAC name of [4-[(3-cyano-4-fluorophenyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methylcarbamic acid (CID 155341485) is [4-[(3-cyano-4-fluorophenyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methylcarbamic acid.
What is the SMILES notation for [4-[(3-cyano-4-fluorophenyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methylcarbamic acid?
The canonical SMILES for [4-[(3-cyano-4-fluorophenyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methylcarbamic acid is N#Cc1cc(NC(=O)N2CCc3nn4c(c3C2)C(F)(F)CCC(CNC(=O)O)C4)ccc1F.
What is the InChIKey of [4-[(3-cyano-4-fluorophenyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methylcarbamic acid?
The InChIKey is KZECKDPGGKKLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O3/c22-16-2-1-14(7-13(16)8-25)27-19(31)29-6-4-17-15(11-29)18-21(23,24)5-3-12(9-26-20(32)33)10-30(18)28-17/h1-2,7,12,26H,3-6,9-11H2,(H,27,31)(H,32,33).
What are the key properties of [4-[(3-cyano-4-fluorophenyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methylcarbamic acid?
[4-[(3-cyano-4-fluorophenyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methylcarbamic acid has a molecular weight of 462.43 g/mol, XLogP of 3.25, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-cyano-4-fluorophenyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methylcarbamic acid is sourced from PubChem (CID 155341485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).