6-[6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidine-4-carboxylic acid

C20H22FN5O3 — CID 175155646

IUPAC6-[6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidine-4-carboxylic acid
SMILESCOc1nc(C(=O)O)cc(-n2ncc3cc(C)c([C@H]4CCN(C)C[C@H]4F)cc32)n1
InChIInChI=1S/C20H22FN5O3/c1-11-6-12-9-22-26(18-8-16(19(27)28)23-20(24-18)29-3)17(12)7-14(11)13-4-5-25(2)10-15(13)21/h6-9,13,15H,4-5,10H2,1-3H3,(H,27,28)/t13-,15-/m1/s1
InChIKeyJYUVRNVPBIODGF-UKRRQHHQSA-N
MW399.43 g/mol
LogP2.59
Rot. Bonds4

About 6-[6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidine-4-carboxylic acid

6-[6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidine-4-carboxylic acid (PubChem CID 175155646) has the molecular formula C20H22FN5O3 and a molecular weight of 399.43 g/mol. Its IUPAC name is 6-[6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidine-4-carboxylic acid
PubChem CID175155646
Molecular FormulaC20H22FN5O3
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC Name6-[6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidine-4-carboxylic acid
SMILESCOc1nc(C(=O)O)cc(-n2ncc3cc(C)c([C@H]4CCN(C)C[C@H]4F)cc32)n1
InChIInChI=1S/C20H22FN5O3/c1-11-6-12-9-22-26(18-8-16(19(27)28)23-20(24-18)29-3)17(12)7-14(11)13-4-5-25(2)10-15(13)21/h6-9,13,15H,4-5,10H2,1-3H3,(H,27,28)/t13-,15-/m1/s1
InChIKeyJYUVRNVPBIODGF-UKRRQHHQSA-N
XLogP2.59
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidine-4-carboxylic acid?
The IUPAC name of 6-[6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidine-4-carboxylic acid (CID 175155646) is 6-[6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidine-4-carboxylic acid is COc1nc(C(=O)O)cc(-n2ncc3cc(C)c([C@H]4CCN(C)C[C@H]4F)cc32)n1.
What is the InChIKey of 6-[6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidine-4-carboxylic acid?
The InChIKey is JYUVRNVPBIODGF-UKRRQHHQSA-N. The full InChI is InChI=1S/C20H22FN5O3/c1-11-6-12-9-22-26(18-8-16(19(27)28)23-20(24-18)29-3)17(12)7-14(11)13-4-5-25(2)10-15(13)21/h6-9,13,15H,4-5,10H2,1-3H3,(H,27,28)/t13-,15-/m1/s1.
What are the key properties of 6-[6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidine-4-carboxylic acid?
6-[6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidine-4-carboxylic acid has a molecular weight of 399.43 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidine-4-carboxylic acid is sourced from PubChem (CID 175155646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).