6-(difluoromethyl)-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one

C18H23F2N5O — CID 126944066

IUPAC6-(difluoromethyl)-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESO=c1cc(C(F)F)ncn1CC1CCN(Cc2n[nH]c3c2CCC3)CC1
InChIInChI=1S/C18H23F2N5O/c19-18(20)15-8-17(26)25(11-21-15)9-12-4-6-24(7-5-12)10-16-13-2-1-3-14(13)22-23-16/h8,11-12,18H,1-7,9-10H2,(H,22,23)
InChIKeyVHERMLXPQXLFMW-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.30
Rot. Bonds5

About 6-(difluoromethyl)-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one

6-(difluoromethyl)-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126944066) has the molecular formula C18H23F2N5O and a molecular weight of 363.41 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-(difluoromethyl)-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126944066
Molecular FormulaC18H23F2N5O
Molecular Weight363.41 g/mol
Exact Mass363.19
IUPAC Name6-(difluoromethyl)-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESO=c1cc(C(F)F)ncn1CC1CCN(Cc2n[nH]c3c2CCC3)CC1
InChIInChI=1S/C18H23F2N5O/c19-18(20)15-8-17(26)25(11-21-15)9-12-4-6-24(7-5-12)10-16-13-2-1-3-14(13)22-23-16/h8,11-12,18H,1-7,9-10H2,(H,22,23)
InChIKeyVHERMLXPQXLFMW-UHFFFAOYSA-N
XLogP2.30
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.30
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-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-(difluoromethyl)-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one (CID 126944066) is 6-(difluoromethyl)-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-(difluoromethyl)-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-(difluoromethyl)-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one is O=c1cc(C(F)F)ncn1CC1CCN(Cc2n[nH]c3c2CCC3)CC1.
What is the InChIKey of 6-(difluoromethyl)-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is VHERMLXPQXLFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N5O/c19-18(20)15-8-17(26)25(11-21-15)9-12-4-6-24(7-5-12)10-16-13-2-1-3-14(13)22-23-16/h8,11-12,18H,1-7,9-10H2,(H,22,23).
What are the key properties of 6-(difluoromethyl)-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one?
6-(difluoromethyl)-3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 363.41 g/mol, XLogP of 2.30, 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-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126944066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).