2-[4-[[4-[[4-(difluoromethoxy)cyclohexyl]methoxy]-5-fluoropyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile

C20H25F3N6O2 — CID 165385651

IUPAC2-[4-[[4-[[4-(difluoromethoxy)cyclohexyl]methoxy]-5-fluoropyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
SMILESCc1nn(C(C)(C)C#N)cc1Nc1ncc(F)c(OCC2CCC(OC(F)F)CC2)n1
InChIInChI=1S/C20H25F3N6O2/c1-12-16(9-29(28-12)20(2,3)11-24)26-19-25-8-15(21)17(27-19)30-10-13-4-6-14(7-5-13)31-18(22)23/h8-9,13-14,18H,4-7,10H2,1-3H3,(H,25,26,27)
InChIKeyMVGIPPBAXYAFFJ-UHFFFAOYSA-N
MW438.45 g/mol
LogP4.30
Rot. Bonds8

About 2-[4-[[4-[[4-(difluoromethoxy)cyclohexyl]methoxy]-5-fluoropyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile

2-[4-[[4-[[4-(difluoromethoxy)cyclohexyl]methoxy]-5-fluoropyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (PubChem CID 165385651) has the molecular formula C20H25F3N6O2 and a molecular weight of 438.45 g/mol. Its IUPAC name is 2-[4-[[4-[[4-(difluoromethoxy)cyclohexyl]methoxy]-5-fluoropyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[[4-[[4-(difluoromethoxy)cyclohexyl]methoxy]-5-fluoropyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
PubChem CID165385651
Molecular FormulaC20H25F3N6O2
Molecular Weight438.45 g/mol
Exact Mass438.20
IUPAC Name2-[4-[[4-[[4-(difluoromethoxy)cyclohexyl]methoxy]-5-fluoropyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
SMILESCc1nn(C(C)(C)C#N)cc1Nc1ncc(F)c(OCC2CCC(OC(F)F)CC2)n1
InChIInChI=1S/C20H25F3N6O2/c1-12-16(9-29(28-12)20(2,3)11-24)26-19-25-8-15(21)17(27-19)30-10-13-4-6-14(7-5-13)31-18(22)23/h8-9,13-14,18H,4-7,10H2,1-3H3,(H,25,26,27)
InChIKeyMVGIPPBAXYAFFJ-UHFFFAOYSA-N
XLogP4.30
TPSA97.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

US11578061, Example 217
CID 165385515
US11578061, Example 43
CID 165385516
US11578061, Example 157
CID 165385520
US11578061, Example 220
CID 165385530
US11578061, Example 194
CID 165385531
US11578061, Example 262
CID 165385533
US11578061, Example 233
CID 165385534
US11578061, Example 216
CID 165385536
US11578061, Example 236
CID 165385539
US11578061, Example 218
CID 165385553
US11578061, Example 263
CID 165385554
US11578061, Example 234
CID 165385555

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[4-(difluoromethoxy)cyclohexyl]methoxy]-5-fluoropyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[[4-[[4-(difluoromethoxy)cyclohexyl]methoxy]-5-fluoropyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (CID 165385651) is 2-[4-[[4-[[4-(difluoromethoxy)cyclohexyl]methoxy]-5-fluoropyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[[4-[[4-(difluoromethoxy)cyclohexyl]methoxy]-5-fluoropyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[[4-[[4-(difluoromethoxy)cyclohexyl]methoxy]-5-fluoropyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is Cc1nn(C(C)(C)C#N)cc1Nc1ncc(F)c(OCC2CCC(OC(F)F)CC2)n1.
What is the InChIKey of 2-[4-[[4-[[4-(difluoromethoxy)cyclohexyl]methoxy]-5-fluoropyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The InChIKey is MVGIPPBAXYAFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O2/c1-12-16(9-29(28-12)20(2,3)11-24)26-19-25-8-15(21)17(27-19)30-10-13-4-6-14(7-5-13)31-18(22)23/h8-9,13-14,18H,4-7,10H2,1-3H3,(H,25,26,27).
What are the key properties of 2-[4-[[4-[[4-(difluoromethoxy)cyclohexyl]methoxy]-5-fluoropyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
2-[4-[[4-[[4-(difluoromethoxy)cyclohexyl]methoxy]-5-fluoropyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile has a molecular weight of 438.45 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[4-(difluoromethoxy)cyclohexyl]methoxy]-5-fluoropyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 165385651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).