tert-butyl (4S)-3-amino-2-(4,4-difluorocyclohexyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C18H28F2N4O2 — CID 167350311

IUPACtert-butyl (4S)-3-amino-2-(4,4-difluorocyclohexyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESC[C@H]1c2c(nn(C3CCC(F)(F)CC3)c2N)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H28F2N4O2/c1-11-14-13(7-10-23(11)16(25)26-17(2,3)4)22-24(15(14)21)12-5-8-18(19,20)9-6-12/h11-12H,5-10,21H2,1-4H3/t11-/m0/s1
InChIKeyXUPXVNPQSSGHGK-NSHDSACASA-N
MW370.44 g/mol
LogP4.07
Rot. Bonds1

About tert-butyl (4S)-3-amino-2-(4,4-difluorocyclohexyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl (4S)-3-amino-2-(4,4-difluorocyclohexyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 167350311) has the molecular formula C18H28F2N4O2 and a molecular weight of 370.44 g/mol. Its IUPAC name is tert-butyl (4S)-3-amino-2-(4,4-difluorocyclohexyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-3-amino-2-(4,4-difluorocyclohexyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID167350311
Molecular FormulaC18H28F2N4O2
Molecular Weight370.44 g/mol
Exact Mass370.22
IUPAC Nametert-butyl (4S)-3-amino-2-(4,4-difluorocyclohexyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESC[C@H]1c2c(nn(C3CCC(F)(F)CC3)c2N)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H28F2N4O2/c1-11-14-13(7-10-23(11)16(25)26-17(2,3)4)22-24(15(14)21)12-5-8-18(19,20)9-6-12/h11-12H,5-10,21H2,1-4H3/t11-/m0/s1
InChIKeyXUPXVNPQSSGHGK-NSHDSACASA-N
XLogP4.07
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3-amino-2-(4,4-difluorocyclohexyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (4S)-3-amino-2-(4,4-difluorocyclohexyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 167350311) is tert-butyl (4S)-3-amino-2-(4,4-difluorocyclohexyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (4S)-3-amino-2-(4,4-difluorocyclohexyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (4S)-3-amino-2-(4,4-difluorocyclohexyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is C[C@H]1c2c(nn(C3CCC(F)(F)CC3)c2N)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-3-amino-2-(4,4-difluorocyclohexyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is XUPXVNPQSSGHGK-NSHDSACASA-N. The full InChI is InChI=1S/C18H28F2N4O2/c1-11-14-13(7-10-23(11)16(25)26-17(2,3)4)22-24(15(14)21)12-5-8-18(19,20)9-6-12/h11-12H,5-10,21H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (4S)-3-amino-2-(4,4-difluorocyclohexyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl (4S)-3-amino-2-(4,4-difluorocyclohexyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 370.44 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3-amino-2-(4,4-difluorocyclohexyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 167350311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).