4-[10-(2,6-difluorophenyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid

C22H18F2N4O3 — CID 136954002

IUPAC4-[10-(2,6-difluorophenyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cc(=O)[nH]c3c4c(-c5c(F)cccc5F)cccc4nn23)CC1
InChIInChI=1S/C22H18F2N4O3/c23-14-4-2-5-15(24)19(14)13-3-1-6-16-20(13)21-25-18(29)11-17(28(21)26-16)12-7-9-27(10-8-12)22(30)31/h1-6,11-12H,7-10H2,(H,25,29)(H,30,31)
InChIKeyXOLZNIQBHKSRPF-UHFFFAOYSA-N
MW424.41 g/mol
LogP3.98
Rot. Bonds2

About 4-[10-(2,6-difluorophenyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid

4-[10-(2,6-difluorophenyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid (PubChem CID 136954002) has the molecular formula C22H18F2N4O3 and a molecular weight of 424.41 g/mol. Its IUPAC name is 4-[10-(2,6-difluorophenyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[10-(2,6-difluorophenyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid
PubChem CID136954002
Molecular FormulaC22H18F2N4O3
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Name4-[10-(2,6-difluorophenyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cc(=O)[nH]c3c4c(-c5c(F)cccc5F)cccc4nn23)CC1
InChIInChI=1S/C22H18F2N4O3/c23-14-4-2-5-15(24)19(14)13-3-1-6-16-20(13)21-25-18(29)11-17(28(21)26-16)12-7-9-27(10-8-12)22(30)31/h1-6,11-12H,7-10H2,(H,25,29)(H,30,31)
InChIKeyXOLZNIQBHKSRPF-UHFFFAOYSA-N
XLogP3.98
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[10-(2,6-difluorophenyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[10-(2,6-difluorophenyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid (CID 136954002) is 4-[10-(2,6-difluorophenyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[10-(2,6-difluorophenyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[10-(2,6-difluorophenyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2cc(=O)[nH]c3c4c(-c5c(F)cccc5F)cccc4nn23)CC1.
What is the InChIKey of 4-[10-(2,6-difluorophenyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid?
The InChIKey is XOLZNIQBHKSRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O3/c23-14-4-2-5-15(24)19(14)13-3-1-6-16-20(13)21-25-18(29)11-17(28(21)26-16)12-7-9-27(10-8-12)22(30)31/h1-6,11-12H,7-10H2,(H,25,29)(H,30,31).
What are the key properties of 4-[10-(2,6-difluorophenyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid?
4-[10-(2,6-difluorophenyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid has a molecular weight of 424.41 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(2,6-difluorophenyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 136954002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).