2-[4-[[[5-(2,3-difluorophenyl)-1H-indazole-3-carbonyl]amino]methyl]piperidin-1-yl]acetic acid

C22H22F2N4O3 — CID 71714668

IUPAC2-[4-[[[5-(2,3-difluorophenyl)-1H-indazole-3-carbonyl]amino]methyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccc(F)c4F)cc23)CC1
InChIInChI=1S/C22H22F2N4O3/c23-17-3-1-2-15(20(17)24)14-4-5-18-16(10-14)21(27-26-18)22(31)25-11-13-6-8-28(9-7-13)12-19(29)30/h1-5,10,13H,6-9,11-12H2,(H,25,31)(H,26,27)(H,29,30)
InChIKeyOLTATYQTWVJLBW-UHFFFAOYSA-N
MW428.44 g/mol
LogP3.03
Rot. Bonds6

About 2-[4-[[[5-(2,3-difluorophenyl)-1H-indazole-3-carbonyl]amino]methyl]piperidin-1-yl]acetic acid

2-[4-[[[5-(2,3-difluorophenyl)-1H-indazole-3-carbonyl]amino]methyl]piperidin-1-yl]acetic acid (PubChem CID 71714668) has the molecular formula C22H22F2N4O3 and a molecular weight of 428.44 g/mol. Its IUPAC name is 2-[4-[[[5-(2,3-difluorophenyl)-1H-indazole-3-carbonyl]amino]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[5-(2,3-difluorophenyl)-1H-indazole-3-carbonyl]amino]methyl]piperidin-1-yl]acetic acid
PubChem CID71714668
Molecular FormulaC22H22F2N4O3
Molecular Weight428.44 g/mol
Exact Mass428.17
IUPAC Name2-[4-[[[5-(2,3-difluorophenyl)-1H-indazole-3-carbonyl]amino]methyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccc(F)c4F)cc23)CC1
InChIInChI=1S/C22H22F2N4O3/c23-17-3-1-2-15(20(17)24)14-4-5-18-16(10-14)21(27-26-18)22(31)25-11-13-6-8-28(9-7-13)12-19(29)30/h1-5,10,13H,6-9,11-12H2,(H,25,31)(H,26,27)(H,29,30)
InChIKeyOLTATYQTWVJLBW-UHFFFAOYSA-N
XLogP3.03
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[5-(2,3-difluorophenyl)-1H-indazole-3-carbonyl]amino]methyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[5-(2,3-difluorophenyl)-1H-indazole-3-carbonyl]amino]methyl]piperidin-1-yl]acetic acid (CID 71714668) is 2-[4-[[[5-(2,3-difluorophenyl)-1H-indazole-3-carbonyl]amino]methyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[5-(2,3-difluorophenyl)-1H-indazole-3-carbonyl]amino]methyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[5-(2,3-difluorophenyl)-1H-indazole-3-carbonyl]amino]methyl]piperidin-1-yl]acetic acid is O=C(O)CN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccc(F)c4F)cc23)CC1.
What is the InChIKey of 2-[4-[[[5-(2,3-difluorophenyl)-1H-indazole-3-carbonyl]amino]methyl]piperidin-1-yl]acetic acid?
The InChIKey is OLTATYQTWVJLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3/c23-17-3-1-2-15(20(17)24)14-4-5-18-16(10-14)21(27-26-18)22(31)25-11-13-6-8-28(9-7-13)12-19(29)30/h1-5,10,13H,6-9,11-12H2,(H,25,31)(H,26,27)(H,29,30).
What are the key properties of 2-[4-[[[5-(2,3-difluorophenyl)-1H-indazole-3-carbonyl]amino]methyl]piperidin-1-yl]acetic acid?
2-[4-[[[5-(2,3-difluorophenyl)-1H-indazole-3-carbonyl]amino]methyl]piperidin-1-yl]acetic acid has a molecular weight of 428.44 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[5-(2,3-difluorophenyl)-1H-indazole-3-carbonyl]amino]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 71714668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).