[3,5-bis(trifluoromethyl)phenyl]methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C27H30F6N4O4 — CID 90456129

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc3n(n2)CCCN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)CC1
InChIInChI=1S/C27H30F6N4O4/c1-25(2,3)41-24(39)35-9-5-18(6-10-35)22-14-21-15-36(7-4-8-37(21)34-22)23(38)40-16-17-11-19(26(28,29)30)13-20(12-17)27(31,32)33/h5,11-14H,4,6-10,15-16H2,1-3H3
InChIKeyWLRZFJITGBXLDI-UHFFFAOYSA-N
MW588.55 g/mol
LogP6.49
Rot. Bonds3

About [3,5-bis(trifluoromethyl)phenyl]methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

[3,5-bis(trifluoromethyl)phenyl]methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 90456129) has the molecular formula C27H30F6N4O4 and a molecular weight of 588.55 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID90456129
Molecular FormulaC27H30F6N4O4
Molecular Weight588.55 g/mol
Exact Mass588.22
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc3n(n2)CCCN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)CC1
InChIInChI=1S/C27H30F6N4O4/c1-25(2,3)41-24(39)35-9-5-18(6-10-35)22-14-21-15-36(7-4-8-37(21)34-22)23(38)40-16-17-11-19(26(28,29)30)13-20(12-17)27(31,32)33/h5,11-14H,4,6-10,15-16H2,1-3H3
InChIKeyWLRZFJITGBXLDI-UHFFFAOYSA-N
XLogP6.49
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.55
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3,5-bis(trifluoromethyl)phenyl]methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate with MolForge

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Related Compounds

5-(3,5-bis(trifluoromethyl)benzyl) 2-ethyl 7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-2,5(6H)-dicarboxylate
CID 78425825
benzyl [(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]carbamate
CID 70777625
3-(4-Fluoro-phenyl)-2-isopropyl-7,8-dihydro-2H-1,2,6-triaza-azulene-6-carboxylic acid benzyl ester
CID 17753627
benzyl 2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxylate
CID 66523230
tert-butyl N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-N-(oxan-4-yl)carbamate
CID 68683229
tert-butyl N-[[5-(3,5-difluorophenyl)-4-(methoxymethyl)-1-methylpyrazol-3-yl]methyl]-N-[(1S,3R)-3-fluorocyclopentyl]carbamate
CID 68683772
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(2H-tetrazol-5-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345471
[3-Fluoro-5-(trifluoromethyl)phenyl]methyl 2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345474
[3,5-Bis(trifluoromethyl)phenyl]methyl 2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345515
3,5-bis(trifluoromethyl)benzyl 2-cyano-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate
CID 86345516
[3,5-Bis(trifluoromethyl)phenyl]methyl 2-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345554
5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 7-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 86345556

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 90456129) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cc3n(n2)CCCN(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)CC1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is WLRZFJITGBXLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N4O4/c1-25(2,3)41-24(39)35-9-5-18(6-10-35)22-14-21-15-36(7-4-8-37(21)34-22)23(38)40-16-17-11-19(26(28,29)30)13-20(12-17)27(31,32)33/h5,11-14H,4,6-10,15-16H2,1-3H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 588.55 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 90456129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).