2,2-difluoro-2-[(6R)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetic acid

C14H19F2N3O4 — CID 155343832

IUPAC2,2-difluoro-2-[(6R)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetic acid
SMILESC[C@@H]1Cc2[nH]nc(C(F)(F)C(=O)O)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H19F2N3O4/c1-7-5-9-8(6-19(7)12(22)23-13(2,3)4)10(18-17-9)14(15,16)11(20)21/h7H,5-6H2,1-4H3,(H,17,18)(H,20,21)/t7-/m1/s1
InChIKeyBCYSAWAAOWPPPZ-SSDOTTSWSA-N
MW331.32 g/mol
LogP2.27
Rot. Bonds2

About 2,2-difluoro-2-[(6R)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetic acid

2,2-difluoro-2-[(6R)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetic acid (PubChem CID 155343832) has the molecular formula C14H19F2N3O4 and a molecular weight of 331.32 g/mol. Its IUPAC name is 2,2-difluoro-2-[(6R)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-[(6R)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetic acid
PubChem CID155343832
Molecular FormulaC14H19F2N3O4
Molecular Weight331.32 g/mol
Exact Mass331.13
IUPAC Name2,2-difluoro-2-[(6R)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetic acid
SMILESC[C@@H]1Cc2[nH]nc(C(F)(F)C(=O)O)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H19F2N3O4/c1-7-5-9-8(6-19(7)12(22)23-13(2,3)4)10(18-17-9)14(15,16)11(20)21/h7H,5-6H2,1-4H3,(H,17,18)(H,20,21)/t7-/m1/s1
InChIKeyBCYSAWAAOWPPPZ-SSDOTTSWSA-N
XLogP2.27
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,5-c]pyridine-7-carboxylic acid
CID 153306427
(6R)-3-(1,1-difluoro-2,5-dihydroxypentyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 155341506
(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
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
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
tert-butyl (6R)-3-[1,1-difluoro-2-(2-hydroxyethylamino)-2-oxoethyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155731874
tert-butyl (6R)-3-(2-ethoxy-1,1-difluoro-2-oxoethyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155731878
methyl 2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)acetate
CID 131275588
tert-Butyl 3-(3-(methoxycarbonyl)bicyclo[1.1.1]pentan-1-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 150034116
3-(5-(tert-Butoxycarbonyl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-yl)bicyclo[1.1.1]pentane-1-carboxylic acid
CID 155092497
Tert-butyl 3-(2-methoxy-2-oxoethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 176317326
methyl 2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-5-ium-3-yl)acetate
CID 176943219

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[(6R)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetic acid?
The IUPAC name of 2,2-difluoro-2-[(6R)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetic acid (CID 155343832) is 2,2-difluoro-2-[(6R)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2,2-difluoro-2-[(6R)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetic acid?
The canonical SMILES for 2,2-difluoro-2-[(6R)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetic acid is C[C@@H]1Cc2[nH]nc(C(F)(F)C(=O)O)c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2,2-difluoro-2-[(6R)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetic acid?
The InChIKey is BCYSAWAAOWPPPZ-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H19F2N3O4/c1-7-5-9-8(6-19(7)12(22)23-13(2,3)4)10(18-17-9)14(15,16)11(20)21/h7H,5-6H2,1-4H3,(H,17,18)(H,20,21)/t7-/m1/s1.
What are the key properties of 2,2-difluoro-2-[(6R)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetic acid?
2,2-difluoro-2-[(6R)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetic acid has a molecular weight of 331.32 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[(6R)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetic acid is sourced from PubChem (CID 155343832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).