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

C27H38F3N7O3 — CID 146011759

IUPACtert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-[(2,2,2-trifluoroethylamino)methyl]anilino]-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(CNCC(F)(F)F)cc3)C3C(=O)NCCC32)CC1
InChIInChI=1S/C27H38F3N7O3/c1-25(2,3)40-24(39)36-14-10-26(9-12-31,11-15-36)37-20-8-13-33-23(38)21(20)22(35-37)34-19-6-4-18(5-7-19)16-32-17-27(28,29)30/h4-7,20-22,32,34-35H,8-11,13-17H2,1-3H3,(H,33,38)
InChIKeyGSGBDAYZZBWRBR-UHFFFAOYSA-N
MW565.64 g/mol
LogP3.08
Rot. Bonds7

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

tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-[(2,2,2-trifluoroethylamino)methyl]anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 146011759) has the molecular formula C27H38F3N7O3 and a molecular weight of 565.64 g/mol. Its IUPAC name is tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-[(2,2,2-trifluoroethylamino)methyl]anilino]-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-[4-oxo-3-[4-[(2,2,2-trifluoroethylamino)methyl]anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID146011759
Molecular FormulaC27H38F3N7O3
Molecular Weight565.64 g/mol
Exact Mass565.30
IUPAC Nametert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-[(2,2,2-trifluoroethylamino)methyl]anilino]-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(CNCC(F)(F)F)cc3)C3C(=O)NCCC32)CC1
InChIInChI=1S/C27H38F3N7O3/c1-25(2,3)40-24(39)36-14-10-26(9-12-31,11-15-36)37-20-8-13-33-23(38)21(20)22(35-37)34-19-6-4-18(5-7-19)16-32-17-27(28,29)30/h4-7,20-22,32,34-35H,8-11,13-17H2,1-3H3,(H,33,38)
InChIKeyGSGBDAYZZBWRBR-UHFFFAOYSA-N
XLogP3.08
TPSA121.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.64
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-[(2,2,2-trifluoroethylamino)methyl]anilino]-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-[4-oxo-3-[4-[(2,2,2-trifluoroethylamino)methyl]anilino]-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-[4-oxo-3-[4-[(2,2,2-trifluoroethylamino)methyl]anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 146011759) is tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-[(2,2,2-trifluoroethylamino)methyl]anilino]-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-[4-oxo-3-[4-[(2,2,2-trifluoroethylamino)methyl]anilino]-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-[4-oxo-3-[4-[(2,2,2-trifluoroethylamino)methyl]anilino]-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(CNCC(F)(F)F)cc3)C3C(=O)NCCC32)CC1.
What is the InChIKey of tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-[(2,2,2-trifluoroethylamino)methyl]anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is GSGBDAYZZBWRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F3N7O3/c1-25(2,3)40-24(39)36-14-10-26(9-12-31,11-15-36)37-20-8-13-33-23(38)21(20)22(35-37)34-19-6-4-18(5-7-19)16-32-17-27(28,29)30/h4-7,20-22,32,34-35H,8-11,13-17H2,1-3H3,(H,33,38).
What are the key properties of tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-[(2,2,2-trifluoroethylamino)methyl]anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-[(2,2,2-trifluoroethylamino)methyl]anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 565.64 g/mol, XLogP of 3.08, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-[(2,2,2-trifluoroethylamino)methyl]anilino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146011759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).