3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one

C26H27F3N6O — CID 46532614

IUPAC3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C26H27F3N6O/c1-17-20(18(2)35-25(31-17)21-6-3-4-7-22(21)32-35)9-11-24(36)34-13-5-12-33(14-15-34)23-10-8-19(16-30-23)26(27,28)29/h3-4,6-8,10,16H,5,9,11-15H2,1-2H3
InChIKeyGUNDPMLPGOUIBX-UHFFFAOYSA-N
MW496.54 g/mol
LogP4.58
Rot. Bonds4

About 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one

3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 46532614) has the molecular formula C26H27F3N6O and a molecular weight of 496.54 g/mol. Its IUPAC name is 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID46532614
Molecular FormulaC26H27F3N6O
Molecular Weight496.54 g/mol
Exact Mass496.22
IUPAC Name3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C26H27F3N6O/c1-17-20(18(2)35-25(31-17)21-6-3-4-7-22(21)32-35)9-11-24(36)34-13-5-12-33(14-15-34)23-10-8-19(16-30-23)26(27,28)29/h3-4,6-8,10,16H,5,9,11-15H2,1-2H3
InChIKeyGUNDPMLPGOUIBX-UHFFFAOYSA-N
XLogP4.58
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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2-[4-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
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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
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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one (CID 46532614) is 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one is Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is GUNDPMLPGOUIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O/c1-17-20(18(2)35-25(31-17)21-6-3-4-7-22(21)32-35)9-11-24(36)34-13-5-12-33(14-15-34)23-10-8-19(16-30-23)26(27,28)29/h3-4,6-8,10,16H,5,9,11-15H2,1-2H3.
What are the key properties of 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one?
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 496.54 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 46532614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).