methyl 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

C21H27FN6O3 — CID 146011856

IUPACmethyl 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
SMILESCOC(=O)N1CCC(CC#N)(N2NC(Nc3ccc(F)cc3)C3C(=O)NCCC32)CC1
InChIInChI=1S/C21H27FN6O3/c1-31-20(30)27-12-8-21(7-10-23,9-13-27)28-16-6-11-24-19(29)17(16)18(26-28)25-15-4-2-14(22)3-5-15/h2-5,16-18,25-26H,6-9,11-13H2,1H3,(H,24,29)
InChIKeyFLJVCWLWCIJGEI-UHFFFAOYSA-N
MW430.48 g/mol
LogP1.40
Rot. Bonds4

About methyl 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

methyl 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 146011856) has the molecular formula C21H27FN6O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is methyl 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 Namemethyl 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 CID146011856
Molecular FormulaC21H27FN6O3
Molecular Weight430.48 g/mol
Exact Mass430.21
IUPAC Namemethyl 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
SMILESCOC(=O)N1CCC(CC#N)(N2NC(Nc3ccc(F)cc3)C3C(=O)NCCC32)CC1
InChIInChI=1S/C21H27FN6O3/c1-31-20(30)27-12-8-21(7-10-23,9-13-27)28-16-6-11-24-19(29)17(16)18(26-28)25-15-4-2-14(22)3-5-15/h2-5,16-18,25-26H,6-9,11-13H2,1H3,(H,24,29)
InChIKeyFLJVCWLWCIJGEI-UHFFFAOYSA-N
XLogP1.40
TPSA109.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 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 methyl 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 methyl 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 146011856) is methyl 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 methyl 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 methyl 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 COC(=O)N1CCC(CC#N)(N2NC(Nc3ccc(F)cc3)C3C(=O)NCCC32)CC1.
What is the InChIKey of methyl 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 FLJVCWLWCIJGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O3/c1-31-20(30)27-12-8-21(7-10-23,9-13-27)28-16-6-11-24-19(29)17(16)18(26-28)25-15-4-2-14(22)3-5-15/h2-5,16-18,25-26H,6-9,11-13H2,1H3,(H,24,29).
What are the key properties of methyl 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?
methyl 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 430.48 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 146011856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).