6-(difluoromethyl)-3-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one

C19H25F2N5O — CID 126944067

IUPAC6-(difluoromethyl)-3-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESO=c1cc(C(F)F)ncn1CC1CCN(Cc2n[nH]c3c2CCCC3)CC1
InChIInChI=1S/C19H25F2N5O/c20-19(21)16-9-18(27)26(12-22-16)10-13-5-7-25(8-6-13)11-17-14-3-1-2-4-15(14)23-24-17/h9,12-13,19H,1-8,10-11H2,(H,23,24)
InChIKeyOYCLVZCAIFZPPM-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.69
Rot. Bonds5

About 6-(difluoromethyl)-3-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one

6-(difluoromethyl)-3-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126944067) has the molecular formula C19H25F2N5O and a molecular weight of 377.44 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-(difluoromethyl)-3-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126944067
Molecular FormulaC19H25F2N5O
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Name6-(difluoromethyl)-3-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESO=c1cc(C(F)F)ncn1CC1CCN(Cc2n[nH]c3c2CCCC3)CC1
InChIInChI=1S/C19H25F2N5O/c20-19(21)16-9-18(27)26(12-22-16)10-13-5-7-25(8-6-13)11-17-14-3-1-2-4-15(14)23-24-17/h9,12-13,19H,1-8,10-11H2,(H,23,24)
InChIKeyOYCLVZCAIFZPPM-UHFFFAOYSA-N
XLogP2.69
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-3-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-(difluoromethyl)-3-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one (CID 126944067) is 6-(difluoromethyl)-3-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-(difluoromethyl)-3-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-(difluoromethyl)-3-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one is O=c1cc(C(F)F)ncn1CC1CCN(Cc2n[nH]c3c2CCCC3)CC1.
What is the InChIKey of 6-(difluoromethyl)-3-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is OYCLVZCAIFZPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N5O/c20-19(21)16-9-18(27)26(12-22-16)10-13-5-7-25(8-6-13)11-17-14-3-1-2-4-15(14)23-24-17/h9,12-13,19H,1-8,10-11H2,(H,23,24).
What are the key properties of 6-(difluoromethyl)-3-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
6-(difluoromethyl)-3-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 377.44 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-3-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126944067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).