(6R)-1-propan-2-yl-3-[5-(1,2,2,2-tetrafluoroethoxy)-3-pyridinyl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid

C18H19F4N3O3 — CID 175471915

IUPAC(6R)-1-propan-2-yl-3-[5-(1,2,2,2-tetrafluoroethoxy)-3-pyridinyl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid
SMILESCC(C)n1nc(-c2cncc(OC(F)C(F)(F)F)c2)c2c1C[C@H](C(=O)O)CC2
InChIInChI=1S/C18H19F4N3O3/c1-9(2)25-14-6-10(16(26)27)3-4-13(14)15(24-25)11-5-12(8-23-7-11)28-17(19)18(20,21)22/h5,7-10,17H,3-4,6H2,1-2H3,(H,26,27)/t10-,17?/m1/s1
InChIKeyPFRZGHPOQRNEKP-YQDUUYOCSA-N
MW401.36 g/mol
LogP3.95
Rot. Bonds5

About (6R)-1-propan-2-yl-3-[5-(1,2,2,2-tetrafluoroethoxy)-3-pyridinyl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid

(6R)-1-propan-2-yl-3-[5-(1,2,2,2-tetrafluoroethoxy)-3-pyridinyl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid (PubChem CID 175471915) has the molecular formula C18H19F4N3O3 and a molecular weight of 401.36 g/mol. Its IUPAC name is (6R)-1-propan-2-yl-3-[5-(1,2,2,2-tetrafluoroethoxy)-3-pyridinyl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid.

Molecular Properties

Compound Name(6R)-1-propan-2-yl-3-[5-(1,2,2,2-tetrafluoroethoxy)-3-pyridinyl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid
PubChem CID175471915
Molecular FormulaC18H19F4N3O3
Molecular Weight401.36 g/mol
Exact Mass401.14
IUPAC Name(6R)-1-propan-2-yl-3-[5-(1,2,2,2-tetrafluoroethoxy)-3-pyridinyl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid
SMILESCC(C)n1nc(-c2cncc(OC(F)C(F)(F)F)c2)c2c1C[C@H](C(=O)O)CC2
InChIInChI=1S/C18H19F4N3O3/c1-9(2)25-14-6-10(16(26)27)3-4-13(14)15(24-25)11-5-12(8-23-7-11)28-17(19)18(20,21)22/h5,7-10,17H,3-4,6H2,1-2H3,(H,26,27)/t10-,17?/m1/s1
InChIKeyPFRZGHPOQRNEKP-YQDUUYOCSA-N
XLogP3.95
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-3-(5-phenylmethoxy-3-pyridinyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxylic acid
CID 174230404
3-[3-(difluoromethoxy)phenyl]-N-(1-ethyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 175471859
(6R)-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 169222650
ethane;N-(3-methylthietan-3-yl)hydroxylamine;1-propan-2-yl-3-[5-(1,1,2,2-tetrafluoroethoxy)-3-pyridinyl]-4,5,6,7-tetrahydroindazole
CID 164551028
3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1-methyl-3-sulfanylidenecyclobutyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 175471891
(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 164550924
(6R)-3-[5-(difluoromethoxy)-3-pyridinyl]-1-(5-fluoro-2-pyridinyl)-N-(3-methanimidoyloxolan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 167145089
3-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-N-(3-methylthiolan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 175471824
3-bromo-5-(1,2,2,2-tetrafluoroethoxy)pyridine
CID 175443421
2-(3-methyl-1,1-dioxothietan-3-yl)-1-[1-propan-2-yl-3-[5-(trifluoromethoxy)-3-pyridinyl]pyrazolo[4,3-b]pyridin-6-yl]ethanone
CID 163875153
(6R)-3-[2-(1,1-difluoroethyl)-5-fluoro-4-pyridinyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 169222695
(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(1,1-difluoropropan-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 167145176

Frequently Asked Questions

What is the IUPAC name of (6R)-1-propan-2-yl-3-[5-(1,2,2,2-tetrafluoroethoxy)-3-pyridinyl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid?
The IUPAC name of (6R)-1-propan-2-yl-3-[5-(1,2,2,2-tetrafluoroethoxy)-3-pyridinyl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid (CID 175471915) is (6R)-1-propan-2-yl-3-[5-(1,2,2,2-tetrafluoroethoxy)-3-pyridinyl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid.
What is the SMILES notation for (6R)-1-propan-2-yl-3-[5-(1,2,2,2-tetrafluoroethoxy)-3-pyridinyl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid?
The canonical SMILES for (6R)-1-propan-2-yl-3-[5-(1,2,2,2-tetrafluoroethoxy)-3-pyridinyl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid is CC(C)n1nc(-c2cncc(OC(F)C(F)(F)F)c2)c2c1C[C@H](C(=O)O)CC2.
What is the InChIKey of (6R)-1-propan-2-yl-3-[5-(1,2,2,2-tetrafluoroethoxy)-3-pyridinyl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid?
The InChIKey is PFRZGHPOQRNEKP-YQDUUYOCSA-N. The full InChI is InChI=1S/C18H19F4N3O3/c1-9(2)25-14-6-10(16(26)27)3-4-13(14)15(24-25)11-5-12(8-23-7-11)28-17(19)18(20,21)22/h5,7-10,17H,3-4,6H2,1-2H3,(H,26,27)/t10-,17?/m1/s1.
What are the key properties of (6R)-1-propan-2-yl-3-[5-(1,2,2,2-tetrafluoroethoxy)-3-pyridinyl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid?
(6R)-1-propan-2-yl-3-[5-(1,2,2,2-tetrafluoroethoxy)-3-pyridinyl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid has a molecular weight of 401.36 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-propan-2-yl-3-[5-(1,2,2,2-tetrafluoroethoxy)-3-pyridinyl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid is sourced from PubChem (CID 175471915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).