tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2-(trifluoromethyl)piperidine-1-carboxylate

C27H33ClF4N4O3 — CID 130214485

IUPACtert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2-(trifluoromethyl)piperidine-1-carboxylate
SMILESCc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)CC1CCN(C(=O)OC(C)(C)C)C(C(F)(F)F)C1)C2
InChIInChI=1S/C27H33ClF4N4O3/c1-16-20-8-9-34(15-22(20)36(33-16)14-18-5-6-19(28)13-21(18)29)24(37)12-17-7-10-35(23(11-17)27(30,31)32)25(38)39-26(2,3)4/h5-6,13,17,23H,7-12,14-15H2,1-4H3
InChIKeyKZJDKVLRUAUJJV-UHFFFAOYSA-N
MW573.03 g/mol
LogP5.89
Rot. Bonds4

About tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2-(trifluoromethyl)piperidine-1-carboxylate

tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2-(trifluoromethyl)piperidine-1-carboxylate (PubChem CID 130214485) has the molecular formula C27H33ClF4N4O3 and a molecular weight of 573.03 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2-(trifluoromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2-(trifluoromethyl)piperidine-1-carboxylate
PubChem CID130214485
Molecular FormulaC27H33ClF4N4O3
Molecular Weight573.03 g/mol
Exact Mass572.22
IUPAC Nametert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2-(trifluoromethyl)piperidine-1-carboxylate
SMILESCc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)CC1CCN(C(=O)OC(C)(C)C)C(C(F)(F)F)C1)C2
InChIInChI=1S/C27H33ClF4N4O3/c1-16-20-8-9-34(15-22(20)36(33-16)14-18-5-6-19(28)13-21(18)29)24(37)12-17-7-10-35(23(11-17)27(30,31)32)25(38)39-26(2,3)4/h5-6,13,17,23H,7-12,14-15H2,1-4H3
InChIKeyKZJDKVLRUAUJJV-UHFFFAOYSA-N
XLogP5.89
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.03
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2-(trifluoromethyl)piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2-(trifluoromethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2-(trifluoromethyl)piperidine-1-carboxylate (CID 130214485) is tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2-(trifluoromethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2-(trifluoromethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2-(trifluoromethyl)piperidine-1-carboxylate is Cc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)CC1CCN(C(=O)OC(C)(C)C)C(C(F)(F)F)C1)C2.
What is the InChIKey of tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2-(trifluoromethyl)piperidine-1-carboxylate?
The InChIKey is KZJDKVLRUAUJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClF4N4O3/c1-16-20-8-9-34(15-22(20)36(33-16)14-18-5-6-19(28)13-21(18)29)24(37)12-17-7-10-35(23(11-17)27(30,31)32)25(38)39-26(2,3)4/h5-6,13,17,23H,7-12,14-15H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2-(trifluoromethyl)piperidine-1-carboxylate?
tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2-(trifluoromethyl)piperidine-1-carboxylate has a molecular weight of 573.03 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2-(trifluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 130214485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).