2-[3-fluoro-3-[[4-[7-propan-2-yloxy-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)imidazo[1,2-a]pyridin-2-yl]piperazin-1-yl]methyl]azetidin-1-yl]benzoic acid

C32H34FN9O4 — CID 170740869

IUPAC2-[3-fluoro-3-[[4-[7-propan-2-yloxy-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)imidazo[1,2-a]pyridin-2-yl]piperazin-1-yl]methyl]azetidin-1-yl]benzoic acid
SMILESCC(C)Oc1cc2nc(N3CCN(CC4(F)CN(c5ccccc5C(=O)O)C4)CC3)cn2cc1NC(=O)c1cnn2cccnc12
InChIInChI=1S/C32H34FN9O4/c1-21(2)46-26-14-27-37-28(17-40(27)16-24(26)36-30(43)23-15-35-42-9-5-8-34-29(23)42)39-12-10-38(11-13-39)18-32(33)19-41(20-32)25-7-4-3-6-22(25)31(44)45/h3-9,14-17,21H,10-13,18-20H2,1-2H3,(H,36,43)(H,44,45)
InChIKeyUBOZNWYMOLSRDN-UHFFFAOYSA-N
MW627.68 g/mol
LogP3.47
Rot. Bonds9

About 2-[3-fluoro-3-[[4-[7-propan-2-yloxy-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)imidazo[1,2-a]pyridin-2-yl]piperazin-1-yl]methyl]azetidin-1-yl]benzoic acid

2-[3-fluoro-3-[[4-[7-propan-2-yloxy-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)imidazo[1,2-a]pyridin-2-yl]piperazin-1-yl]methyl]azetidin-1-yl]benzoic acid (PubChem CID 170740869) has the molecular formula C32H34FN9O4 and a molecular weight of 627.68 g/mol. Its IUPAC name is 2-[3-fluoro-3-[[4-[7-propan-2-yloxy-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)imidazo[1,2-a]pyridin-2-yl]piperazin-1-yl]methyl]azetidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-fluoro-3-[[4-[7-propan-2-yloxy-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)imidazo[1,2-a]pyridin-2-yl]piperazin-1-yl]methyl]azetidin-1-yl]benzoic acid
PubChem CID170740869
Molecular FormulaC32H34FN9O4
Molecular Weight627.68 g/mol
Exact Mass627.27
IUPAC Name2-[3-fluoro-3-[[4-[7-propan-2-yloxy-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)imidazo[1,2-a]pyridin-2-yl]piperazin-1-yl]methyl]azetidin-1-yl]benzoic acid
SMILESCC(C)Oc1cc2nc(N3CCN(CC4(F)CN(c5ccccc5C(=O)O)C4)CC3)cn2cc1NC(=O)c1cnn2cccnc12
InChIInChI=1S/C32H34FN9O4/c1-21(2)46-26-14-27-37-28(17-40(27)16-24(26)36-30(43)23-15-35-42-9-5-8-34-29(23)42)39-12-10-38(11-13-39)18-32(33)19-41(20-32)25-7-4-3-6-22(25)31(44)45/h3-9,14-17,21H,10-13,18-20H2,1-2H3,(H,36,43)(H,44,45)
InChIKeyUBOZNWYMOLSRDN-UHFFFAOYSA-N
XLogP3.47
TPSA132.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.68
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[3-fluoro-3-[[4-[7-propan-2-yloxy-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)imidazo[1,2-a]pyridin-2-yl]piperazin-1-yl]methyl]azetidin-1-yl]benzoic acid with MolForge

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Related Compounds

N-[2-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-7-propan-2-yloxyimidazo[1,2-a]pyridin-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166468243
N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]-7-propan-2-yloxyimidazo[1,2-a]pyridin-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 170740904
2-cyclohexyl-7-propan-2-yloxy-N-pyrazolo[1,5-a]pyrimidin-3-ylimidazo[1,2-a]pyridine-6-carboxamide;methanol
CID 166472058
2-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]-7-propan-2-yloxy-N-pyrazolo[1,5-a]pyrimidin-3-ylimidazo[1,2-a]pyridine-6-carboxamide
CID 166472405
N-(2-methyl-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166537389
N-[2-(azepan-1-yl)-5-ethyl-4-(hydroxymethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane
CID 145338731
N-[(2S)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129283946
N-(2-piperidin-4-yl-6-propan-2-yloxyindazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166536866
N-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-fluoroazetidin-3-yl]methyl-methylamino]cyclohexyl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166536987
N-[4-(phenylcarbamoyl)-2-piperidin-1-ylphenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 141316907
N-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19414443
N-[6-(3,3-difluoropyrrolidin-1-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 145338344

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-3-[[4-[7-propan-2-yloxy-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)imidazo[1,2-a]pyridin-2-yl]piperazin-1-yl]methyl]azetidin-1-yl]benzoic acid?
The IUPAC name of 2-[3-fluoro-3-[[4-[7-propan-2-yloxy-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)imidazo[1,2-a]pyridin-2-yl]piperazin-1-yl]methyl]azetidin-1-yl]benzoic acid (CID 170740869) is 2-[3-fluoro-3-[[4-[7-propan-2-yloxy-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)imidazo[1,2-a]pyridin-2-yl]piperazin-1-yl]methyl]azetidin-1-yl]benzoic acid.
What is the SMILES notation for 2-[3-fluoro-3-[[4-[7-propan-2-yloxy-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)imidazo[1,2-a]pyridin-2-yl]piperazin-1-yl]methyl]azetidin-1-yl]benzoic acid?
The canonical SMILES for 2-[3-fluoro-3-[[4-[7-propan-2-yloxy-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)imidazo[1,2-a]pyridin-2-yl]piperazin-1-yl]methyl]azetidin-1-yl]benzoic acid is CC(C)Oc1cc2nc(N3CCN(CC4(F)CN(c5ccccc5C(=O)O)C4)CC3)cn2cc1NC(=O)c1cnn2cccnc12.
What is the InChIKey of 2-[3-fluoro-3-[[4-[7-propan-2-yloxy-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)imidazo[1,2-a]pyridin-2-yl]piperazin-1-yl]methyl]azetidin-1-yl]benzoic acid?
The InChIKey is UBOZNWYMOLSRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN9O4/c1-21(2)46-26-14-27-37-28(17-40(27)16-24(26)36-30(43)23-15-35-42-9-5-8-34-29(23)42)39-12-10-38(11-13-39)18-32(33)19-41(20-32)25-7-4-3-6-22(25)31(44)45/h3-9,14-17,21H,10-13,18-20H2,1-2H3,(H,36,43)(H,44,45).
What are the key properties of 2-[3-fluoro-3-[[4-[7-propan-2-yloxy-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)imidazo[1,2-a]pyridin-2-yl]piperazin-1-yl]methyl]azetidin-1-yl]benzoic acid?
2-[3-fluoro-3-[[4-[7-propan-2-yloxy-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)imidazo[1,2-a]pyridin-2-yl]piperazin-1-yl]methyl]azetidin-1-yl]benzoic acid has a molecular weight of 627.68 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-3-[[4-[7-propan-2-yloxy-6-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)imidazo[1,2-a]pyridin-2-yl]piperazin-1-yl]methyl]azetidin-1-yl]benzoic acid is sourced from PubChem (CID 170740869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).