3-[[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole

C20H27F2N7 — CID 172881791

IUPAC3-[[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
SMILESFC1(F)CCN(c2cc(N3CCN(Cc4n[nH]c5c4CCC5)CC3)ncn2)CC1
InChIInChI=1S/C20H27F2N7/c21-20(22)4-6-28(7-5-20)18-12-19(24-14-23-18)29-10-8-27(9-11-29)13-17-15-2-1-3-16(15)25-26-17/h12,14H,1-11,13H2,(H,25,26)
InChIKeyURLSLSCFJHPGBC-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.25
Rot. Bonds4

About 3-[[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole

3-[[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole (PubChem CID 172881791) has the molecular formula C20H27F2N7 and a molecular weight of 403.48 g/mol. Its IUPAC name is 3-[[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole.

Molecular Properties

Compound Name3-[[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
PubChem CID172881791
Molecular FormulaC20H27F2N7
Molecular Weight403.48 g/mol
Exact Mass403.23
IUPAC Name3-[[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
SMILESFC1(F)CCN(c2cc(N3CCN(Cc4n[nH]c5c4CCC5)CC3)ncn2)CC1
InChIInChI=1S/C20H27F2N7/c21-20(22)4-6-28(7-5-20)18-12-19(24-14-23-18)29-10-8-27(9-11-29)13-17-15-2-1-3-16(15)25-26-17/h12,14H,1-11,13H2,(H,25,26)
InChIKeyURLSLSCFJHPGBC-UHFFFAOYSA-N
XLogP2.25
TPSA64.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
The IUPAC name of 3-[[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole (CID 172881791) is 3-[[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole.
What is the SMILES notation for 3-[[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
The canonical SMILES for 3-[[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole is FC1(F)CCN(c2cc(N3CCN(Cc4n[nH]c5c4CCC5)CC3)ncn2)CC1.
What is the InChIKey of 3-[[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
The InChIKey is URLSLSCFJHPGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N7/c21-20(22)4-6-28(7-5-20)18-12-19(24-14-23-18)29-10-8-27(9-11-29)13-17-15-2-1-3-16(15)25-26-17/h12,14H,1-11,13H2,(H,25,26).
What are the key properties of 3-[[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
3-[[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole has a molecular weight of 403.48 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole is sourced from PubChem (CID 172881791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).