tert-butyl (6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

C17H27F2N3O4 — CID 155359436

IUPACtert-butyl (6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESC[C@@H]1Cc2[nH]nc(C(F)(F)C(O)CCCO)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27F2N3O4/c1-10-8-12-11(9-22(10)15(25)26-16(2,3)4)14(21-20-12)17(18,19)13(24)6-5-7-23/h10,13,23-24H,5-9H2,1-4H3,(H,20,21)/t10-,13?/m1/s1
InChIKeyRMODEENHDHQSPK-VUUHIHSGSA-N
MW375.42 g/mol
LogP2.32
Rot. Bonds5

About tert-butyl (6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl (6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 155359436) has the molecular formula C17H27F2N3O4 and a molecular weight of 375.42 g/mol. Its IUPAC name is tert-butyl (6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID155359436
Molecular FormulaC17H27F2N3O4
Molecular Weight375.42 g/mol
Exact Mass375.20
IUPAC Nametert-butyl (6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESC[C@@H]1Cc2[nH]nc(C(F)(F)C(O)CCCO)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27F2N3O4/c1-10-8-12-11(9-22(10)15(25)26-16(2,3)4)14(21-20-12)17(18,19)13(24)6-5-7-23/h10,13,23-24H,5-9H2,1-4H3,(H,20,21)/t10-,13?/m1/s1
InChIKeyRMODEENHDHQSPK-VUUHIHSGSA-N
XLogP2.32
TPSA98.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl (6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate with MolForge

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Related Compounds

3-[1,1-Difluoro-4-(hydroxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 155341253
(6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 155341506
Tert-butyl 3-[1,1-difluoro-4-(hydroxymethyl)pent-4-enyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155341533
(6R)-3-(1,1-difluoro-2-hydroxy-5-methylsulfonyloxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 155341547
Tert-butyl 3-(1,1-difluoro-3-methylidene-5-methylsulfonyloxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155341598
tert-butyl (6R)-3-(1,1-difluoro-3-methylidene-5-methylsulfonyloxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155341599
Tert-butyl 3-[1,1-difluoro-4-(hydroxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155341727
tert-butyl (6R)-3-[1,1-difluoro-4-(hydroxymethyl)pent-4-enyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155343773
2-[(6R)-5-tert-butoxycarbonyl-6-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2,2-difluoro-acetic acid
CID 155343832
(6R)-3-[1,1-difluoro-4-(hydroxymethyl)pent-4-enyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 155343876
(6R)-3-(2-ethoxy-1,1-difluoro-2-oxoethyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 155343946
2,2-Difluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetic acid
CID 155359517

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 155359436) is tert-butyl (6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is C[C@@H]1Cc2[nH]nc(C(F)(F)C(O)CCCO)c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is RMODEENHDHQSPK-VUUHIHSGSA-N. The full InChI is InChI=1S/C17H27F2N3O4/c1-10-8-12-11(9-22(10)15(25)26-16(2,3)4)14(21-20-12)17(18,19)13(24)6-5-7-23/h10,13,23-24H,5-9H2,1-4H3,(H,20,21)/t10-,13?/m1/s1.
What are the key properties of tert-butyl (6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl (6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 155359436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).