tert-butyl 4-(cyanomethyl)-4-[3-(4-fluoroanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

C24H33FN6O3 — CID 146011768

IUPACtert-butyl 4-(cyanomethyl)-4-[3-(4-fluoroanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(N2NC(Nc3ccc(F)cc3)C3C(=O)NCCC32)CC1
InChIInChI=1S/C24H33FN6O3/c1-23(2,3)34-22(33)30-14-10-24(9-12-26,11-15-30)31-18-8-13-27-21(32)19(18)20(29-31)28-17-6-4-16(25)5-7-17/h4-7,18-20,28-29H,8-11,13-15H2,1-3H3,(H,27,32)
InChIKeyAVBOVWUUPGZPGR-UHFFFAOYSA-N
MW472.57 g/mol
LogP2.57
Rot. Bonds4

About tert-butyl 4-(cyanomethyl)-4-[3-(4-fluoroanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl 4-(cyanomethyl)-4-[3-(4-fluoroanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 146011768) has the molecular formula C24H33FN6O3 and a molecular weight of 472.57 g/mol. Its IUPAC name is tert-butyl 4-(cyanomethyl)-4-[3-(4-fluoroanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(cyanomethyl)-4-[3-(4-fluoroanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID146011768
Molecular FormulaC24H33FN6O3
Molecular Weight472.57 g/mol
Exact Mass472.26
IUPAC Nametert-butyl 4-(cyanomethyl)-4-[3-(4-fluoroanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(N2NC(Nc3ccc(F)cc3)C3C(=O)NCCC32)CC1
InChIInChI=1S/C24H33FN6O3/c1-23(2,3)34-22(33)30-14-10-24(9-12-26,11-15-30)31-18-8-13-27-21(32)19(18)20(29-31)28-17-6-4-16(25)5-7-17/h4-7,18-20,28-29H,8-11,13-15H2,1-3H3,(H,27,32)
InChIKeyAVBOVWUUPGZPGR-UHFFFAOYSA-N
XLogP2.57
TPSA109.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-(cyanomethyl)-4-[3-(4-fluoroanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyanomethyl)-4-[3-(4-fluoroanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(cyanomethyl)-4-[3-(4-fluoroanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 146011768) is tert-butyl 4-(cyanomethyl)-4-[3-(4-fluoroanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(cyanomethyl)-4-[3-(4-fluoroanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(cyanomethyl)-4-[3-(4-fluoroanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(N2NC(Nc3ccc(F)cc3)C3C(=O)NCCC32)CC1.
What is the InChIKey of tert-butyl 4-(cyanomethyl)-4-[3-(4-fluoroanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is AVBOVWUUPGZPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN6O3/c1-23(2,3)34-22(33)30-14-10-24(9-12-26,11-15-30)31-18-8-13-27-21(32)19(18)20(29-31)28-17-6-4-16(25)5-7-17/h4-7,18-20,28-29H,8-11,13-15H2,1-3H3,(H,27,32).
What are the key properties of tert-butyl 4-(cyanomethyl)-4-[3-(4-fluoroanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-(cyanomethyl)-4-[3-(4-fluoroanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 472.57 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(cyanomethyl)-4-[3-(4-fluoroanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146011768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).