6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1R)-1-[2-fluoro-3-(1-fluoroethyl)phenyl]ethyl]-2H-benzotriazole-4-carboxamide

C24H25F2N5O2 — CID 167151118

IUPAC6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1R)-1-[2-fluoro-3-(1-fluoroethyl)phenyl]ethyl]-2H-benzotriazole-4-carboxamide
SMILESCC(=O)N1CC=C(c2cc(C(=O)N[C@H](C)c3cccc(C(C)F)c3F)c3n[nH]nc3c2)CC1
InChIInChI=1S/C24H25F2N5O2/c1-13(25)18-5-4-6-19(22(18)26)14(2)27-24(33)20-11-17(12-21-23(20)29-30-28-21)16-7-9-31(10-8-16)15(3)32/h4-7,11-14H,8-10H2,1-3H3,(H,27,33)(H,28,29,30)/t13?,14-/m1/s1
InChIKeyMAHNLVPHZBSHCS-ARLHGKGLSA-N
MW453.49 g/mol
LogP4.25
Rot. Bonds5

About 6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1R)-1-[2-fluoro-3-(1-fluoroethyl)phenyl]ethyl]-2H-benzotriazole-4-carboxamide

6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1R)-1-[2-fluoro-3-(1-fluoroethyl)phenyl]ethyl]-2H-benzotriazole-4-carboxamide (PubChem CID 167151118) has the molecular formula C24H25F2N5O2 and a molecular weight of 453.49 g/mol. Its IUPAC name is 6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1R)-1-[2-fluoro-3-(1-fluoroethyl)phenyl]ethyl]-2H-benzotriazole-4-carboxamide.

Molecular Properties

Compound Name6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1R)-1-[2-fluoro-3-(1-fluoroethyl)phenyl]ethyl]-2H-benzotriazole-4-carboxamide
PubChem CID167151118
Molecular FormulaC24H25F2N5O2
Molecular Weight453.49 g/mol
Exact Mass453.20
IUPAC Name6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1R)-1-[2-fluoro-3-(1-fluoroethyl)phenyl]ethyl]-2H-benzotriazole-4-carboxamide
SMILESCC(=O)N1CC=C(c2cc(C(=O)N[C@H](C)c3cccc(C(C)F)c3F)c3n[nH]nc3c2)CC1
InChIInChI=1S/C24H25F2N5O2/c1-13(25)18-5-4-6-19(22(18)26)14(2)27-24(33)20-11-17(12-21-23(20)29-30-28-21)16-7-9-31(10-8-16)15(3)32/h4-7,11-14H,8-10H2,1-3H3,(H,27,33)(H,28,29,30)/t13?,14-/m1/s1
InChIKeyMAHNLVPHZBSHCS-ARLHGKGLSA-N
XLogP4.25
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[7-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamoyl]-2H-benzotriazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164564415
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazole-7-carboxamide
CID 162762200
6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroimidazo[1,2-a]pyridine-8-carboxamide
CID 177158035
1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,7-dimethylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 168874765
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-1H-indole-7-carboxamide
CID 162762537
1-[4-(3-propan-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 165380250
1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 154320676
1-[4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,12-dimethyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 176827354
1-[4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylimino]-1,2-dimethylpyrido[3,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 174240705
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide
CID 8555153
1-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 159424789
tert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164596208

Frequently Asked Questions

What is the IUPAC name of 6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1R)-1-[2-fluoro-3-(1-fluoroethyl)phenyl]ethyl]-2H-benzotriazole-4-carboxamide?
The IUPAC name of 6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1R)-1-[2-fluoro-3-(1-fluoroethyl)phenyl]ethyl]-2H-benzotriazole-4-carboxamide (CID 167151118) is 6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1R)-1-[2-fluoro-3-(1-fluoroethyl)phenyl]ethyl]-2H-benzotriazole-4-carboxamide.
What is the SMILES notation for 6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1R)-1-[2-fluoro-3-(1-fluoroethyl)phenyl]ethyl]-2H-benzotriazole-4-carboxamide?
The canonical SMILES for 6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1R)-1-[2-fluoro-3-(1-fluoroethyl)phenyl]ethyl]-2H-benzotriazole-4-carboxamide is CC(=O)N1CC=C(c2cc(C(=O)N[C@H](C)c3cccc(C(C)F)c3F)c3n[nH]nc3c2)CC1.
What is the InChIKey of 6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1R)-1-[2-fluoro-3-(1-fluoroethyl)phenyl]ethyl]-2H-benzotriazole-4-carboxamide?
The InChIKey is MAHNLVPHZBSHCS-ARLHGKGLSA-N. The full InChI is InChI=1S/C24H25F2N5O2/c1-13(25)18-5-4-6-19(22(18)26)14(2)27-24(33)20-11-17(12-21-23(20)29-30-28-21)16-7-9-31(10-8-16)15(3)32/h4-7,11-14H,8-10H2,1-3H3,(H,27,33)(H,28,29,30)/t13?,14-/m1/s1.
What are the key properties of 6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1R)-1-[2-fluoro-3-(1-fluoroethyl)phenyl]ethyl]-2H-benzotriazole-4-carboxamide?
6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1R)-1-[2-fluoro-3-(1-fluoroethyl)phenyl]ethyl]-2H-benzotriazole-4-carboxamide has a molecular weight of 453.49 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1R)-1-[2-fluoro-3-(1-fluoroethyl)phenyl]ethyl]-2H-benzotriazole-4-carboxamide is sourced from PubChem (CID 167151118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).