4-[(3R)-3-[[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid

C18H21F2N5O3 — CID 164642359

IUPAC4-[(3R)-3-[[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid
SMILESCn1nc(C(F)F)cc1C(=O)NC[C@H]1CCCN(c2ccnc(C(=O)O)c2)C1
InChIInChI=1S/C18H21F2N5O3/c1-24-15(8-13(23-24)16(19)20)17(26)22-9-11-3-2-6-25(10-11)12-4-5-21-14(7-12)18(27)28/h4-5,7-8,11,16H,2-3,6,9-10H2,1H3,(H,22,26)(H,27,28)/t11-/m1/s1
InChIKeyRAXJXHHJPNGZPE-LLVKDONJSA-N
MW393.39 g/mol
LogP2.10
Rot. Bonds6

About 4-[(3R)-3-[[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid

4-[(3R)-3-[[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid (PubChem CID 164642359) has the molecular formula C18H21F2N5O3 and a molecular weight of 393.39 g/mol. Its IUPAC name is 4-[(3R)-3-[[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3R)-3-[[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid
PubChem CID164642359
Molecular FormulaC18H21F2N5O3
Molecular Weight393.39 g/mol
Exact Mass393.16
IUPAC Name4-[(3R)-3-[[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid
SMILESCn1nc(C(F)F)cc1C(=O)NC[C@H]1CCCN(c2ccnc(C(=O)O)c2)C1
InChIInChI=1S/C18H21F2N5O3/c1-24-15(8-13(23-24)16(19)20)17(26)22-9-11-3-2-6-25(10-11)12-4-5-21-14(7-12)18(27)28/h4-5,7-8,11,16H,2-3,6,9-10H2,1H3,(H,22,26)(H,27,28)/t11-/m1/s1
InChIKeyRAXJXHHJPNGZPE-LLVKDONJSA-N
XLogP2.10
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[(3R)-3-[[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid (CID 164642359) is 4-[(3R)-3-[[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(3R)-3-[[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[(3R)-3-[[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid is Cn1nc(C(F)F)cc1C(=O)NC[C@H]1CCCN(c2ccnc(C(=O)O)c2)C1.
What is the InChIKey of 4-[(3R)-3-[[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is RAXJXHHJPNGZPE-LLVKDONJSA-N. The full InChI is InChI=1S/C18H21F2N5O3/c1-24-15(8-13(23-24)16(19)20)17(26)22-9-11-3-2-6-25(10-11)12-4-5-21-14(7-12)18(27)28/h4-5,7-8,11,16H,2-3,6,9-10H2,1H3,(H,22,26)(H,27,28)/t11-/m1/s1.
What are the key properties of 4-[(3R)-3-[[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid?
4-[(3R)-3-[[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 393.39 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 164642359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).