1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one

C26H26F2N4O2 — CID 112836715

IUPAC1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
SMILESCc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C26H26F2N4O2/c1-16-20(17(2)32-26(29-16)21-5-3-4-6-23(21)30-32)8-10-25(33)31-13-11-19(12-14-31)34-24-9-7-18(27)15-22(24)28/h3-7,9,15,19H,8,10-14H2,1-2H3
InChIKeyZNXDPGGYEVUFMD-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.78
Rot. Bonds5

About 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one

1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one (PubChem CID 112836715) has the molecular formula C26H26F2N4O2 and a molecular weight of 464.52 g/mol. Its IUPAC name is 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
PubChem CID112836715
Molecular FormulaC26H26F2N4O2
Molecular Weight464.52 g/mol
Exact Mass464.20
IUPAC Name1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
SMILESCc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C26H26F2N4O2/c1-16-20(17(2)32-26(29-16)21-5-3-4-6-23(21)30-32)8-10-25(33)31-13-11-19(12-14-31)34-24-9-7-18(27)15-22(24)28/h3-7,9,15,19H,8,10-14H2,1-2H3
InChIKeyZNXDPGGYEVUFMD-UHFFFAOYSA-N
XLogP4.78
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 17482492
methyl 2-[1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoyl]piperidin-4-yl]acetate
CID 71702347
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 46539183
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 24620333
1-(4-benzoylpiperazin-1-yl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
CID 17482204
2-[4-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 41415548
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
CID 26010021
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
CID 120658335
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 55975721
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one
CID 112836732
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-naphthalen-1-yloxybutan-1-one
CID 112836286
1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
CID 32824774

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one?
The IUPAC name of 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one (CID 112836715) is 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one?
The canonical SMILES for 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one is Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCC(Oc2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one?
The InChIKey is ZNXDPGGYEVUFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O2/c1-16-20(17(2)32-26(29-16)21-5-3-4-6-23(21)30-32)8-10-25(33)31-13-11-19(12-14-31)34-24-9-7-18(27)15-22(24)28/h3-7,9,15,19H,8,10-14H2,1-2H3.
What are the key properties of 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one?
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one has a molecular weight of 464.52 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one is sourced from PubChem (CID 112836715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).