N-[4-[[2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide

C18H23F3N6O2 — CID 165385585

IUPACN-[4-[[2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(COc2nc(Nc3cn(C(F)F)nc3C)ncc2F)CC1
InChIInChI=1S/C18H23F3N6O2/c1-10-15(8-27(26-10)17(20)21)24-18-22-7-14(19)16(25-18)29-9-12-3-5-13(6-4-12)23-11(2)28/h7-8,12-13,17H,3-6,9H2,1-2H3,(H,23,28)(H,22,24,25)
InChIKeyBSZGFWHNAQNLFE-UHFFFAOYSA-N
MW412.42 g/mol
LogP3.33
Rot. Bonds7

About N-[4-[[2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide

N-[4-[[2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide (PubChem CID 165385585) has the molecular formula C18H23F3N6O2 and a molecular weight of 412.42 g/mol. Its IUPAC name is N-[4-[[2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide
PubChem CID165385585
Molecular FormulaC18H23F3N6O2
Molecular Weight412.42 g/mol
Exact Mass412.18
IUPAC NameN-[4-[[2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(COc2nc(Nc3cn(C(F)F)nc3C)ncc2F)CC1
InChIInChI=1S/C18H23F3N6O2/c1-10-15(8-27(26-10)17(20)21)24-18-22-7-14(19)16(25-18)29-9-12-3-5-13(6-4-12)23-11(2)28/h7-8,12-13,17H,3-6,9H2,1-2H3,(H,23,28)(H,22,24,25)
InChIKeyBSZGFWHNAQNLFE-UHFFFAOYSA-N
XLogP3.33
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide?
The IUPAC name of N-[4-[[2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide (CID 165385585) is N-[4-[[2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[[2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[[2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide is CC(=O)NC1CCC(COc2nc(Nc3cn(C(F)F)nc3C)ncc2F)CC1.
What is the InChIKey of N-[4-[[2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide?
The InChIKey is BSZGFWHNAQNLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O2/c1-10-15(8-27(26-10)17(20)21)24-18-22-7-14(19)16(25-18)29-9-12-3-5-13(6-4-12)23-11(2)28/h7-8,12-13,17H,3-6,9H2,1-2H3,(H,23,28)(H,22,24,25).
What are the key properties of N-[4-[[2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide?
N-[4-[[2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide has a molecular weight of 412.42 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[[1-(difluoromethyl)-3-methylpyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexyl]acetamide is sourced from PubChem (CID 165385585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).