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

C18H22F3N7O — CID 165385564

IUPAC2-[4-[[4-[(3,3-difluoropiperidin-4-yl)methoxy]-5-fluoropyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
SMILESCc1nn(C(C)(C)C#N)cc1Nc1ncc(F)c(OCC2CCNCC2(F)F)n1
InChIInChI=1S/C18H22F3N7O/c1-11-14(7-28(27-11)17(2,3)9-22)25-16-24-6-13(19)15(26-16)29-8-12-4-5-23-10-18(12,20)21/h6-7,12,23H,4-5,8,10H2,1-3H3,(H,24,25,26)
InChIKeyOLMXKQMYQFKFGX-UHFFFAOYSA-N
MW409.42 g/mol
LogP2.75
Rot. Bonds6

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

2-[4-[[4-[(3,3-difluoropiperidin-4-yl)methoxy]-5-fluoropyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (PubChem CID 165385564) has the molecular formula C18H22F3N7O and a molecular weight of 409.42 g/mol. Its IUPAC name is 2-[4-[[4-[(3,3-difluoropiperidin-4-yl)methoxy]-5-fluoropyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[[4-[(3,3-difluoropiperidin-4-yl)methoxy]-5-fluoropyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
PubChem CID165385564
Molecular FormulaC18H22F3N7O
Molecular Weight409.42 g/mol
Exact Mass409.18
IUPAC Name2-[4-[[4-[(3,3-difluoropiperidin-4-yl)methoxy]-5-fluoropyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile
SMILESCc1nn(C(C)(C)C#N)cc1Nc1ncc(F)c(OCC2CCNCC2(F)F)n1
InChIInChI=1S/C18H22F3N7O/c1-11-14(7-28(27-11)17(2,3)9-22)25-16-24-6-13(19)15(26-16)29-8-12-4-5-23-10-18(12,20)21/h6-7,12,23H,4-5,8,10H2,1-3H3,(H,24,25,26)
InChIKeyOLMXKQMYQFKFGX-UHFFFAOYSA-N
XLogP2.75
TPSA100.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(3,3-difluoropiperidin-4-yl)methoxy]-5-fluoropyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[[4-[(3,3-difluoropiperidin-4-yl)methoxy]-5-fluoropyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile (CID 165385564) is 2-[4-[[4-[(3,3-difluoropiperidin-4-yl)methoxy]-5-fluoropyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[[4-[(3,3-difluoropiperidin-4-yl)methoxy]-5-fluoropyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[[4-[(3,3-difluoropiperidin-4-yl)methoxy]-5-fluoropyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is Cc1nn(C(C)(C)C#N)cc1Nc1ncc(F)c(OCC2CCNCC2(F)F)n1.
What is the InChIKey of 2-[4-[[4-[(3,3-difluoropiperidin-4-yl)methoxy]-5-fluoropyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
The InChIKey is OLMXKQMYQFKFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N7O/c1-11-14(7-28(27-11)17(2,3)9-22)25-16-24-6-13(19)15(26-16)29-8-12-4-5-23-10-18(12,20)21/h6-7,12,23H,4-5,8,10H2,1-3H3,(H,24,25,26).
What are the key properties of 2-[4-[[4-[(3,3-difluoropiperidin-4-yl)methoxy]-5-fluoropyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile?
2-[4-[[4-[(3,3-difluoropiperidin-4-yl)methoxy]-5-fluoropyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile has a molecular weight of 409.42 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(3,3-difluoropiperidin-4-yl)methoxy]-5-fluoropyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 165385564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).