3-[4-[[5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile

C19H23ClFN7O — CID 165385669

IUPAC3-[4-[[5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile
SMILESCc1nn(C2CC(C#N)C2)cc1Nc1ncc(Cl)c(OCC2CCNCC2F)n1
InChIInChI=1S/C19H23ClFN7O/c1-11-17(9-28(27-11)14-4-12(5-14)6-22)25-19-24-7-15(20)18(26-19)29-10-13-2-3-23-8-16(13)21/h7,9,12-14,16,23H,2-5,8,10H2,1H3,(H,24,25,26)
InChIKeyAMABHANBNACSQT-UHFFFAOYSA-N
MW419.89 g/mol
LogP3.18
Rot. Bonds6

About 3-[4-[[5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile

3-[4-[[5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile (PubChem CID 165385669) has the molecular formula C19H23ClFN7O and a molecular weight of 419.89 g/mol. Its IUPAC name is 3-[4-[[5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[4-[[5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile
PubChem CID165385669
Molecular FormulaC19H23ClFN7O
Molecular Weight419.89 g/mol
Exact Mass419.16
IUPAC Name3-[4-[[5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile
SMILESCc1nn(C2CC(C#N)C2)cc1Nc1ncc(Cl)c(OCC2CCNCC2F)n1
InChIInChI=1S/C19H23ClFN7O/c1-11-17(9-28(27-11)14-4-12(5-14)6-22)25-19-24-7-15(20)18(26-19)29-10-13-2-3-23-8-16(13)21/h7,9,12-14,16,23H,2-5,8,10H2,1H3,(H,24,25,26)
InChIKeyAMABHANBNACSQT-UHFFFAOYSA-N
XLogP3.18
TPSA100.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

US11578061, Example 157
CID 165385520
US11578061, Example 20
CID 165385524
US11578061, Example 22
CID 165385525
US11578061, Example 21
CID 165385535
US11578061, Example 165
CID 165385564
US11578061, Example 159
CID 165385565
US11578061, Example 100
CID 165385591
US11578061, Example 25
CID 165385652
US11578061, Example 111
CID 165385665
US11578061, Example 62
CID 165385700
US11578061, Example 145
CID 165385702
US11578061, Example 160-
CID 165385714

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile?
The IUPAC name of 3-[4-[[5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile (CID 165385669) is 3-[4-[[5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-[4-[[5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for 3-[4-[[5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile is Cc1nn(C2CC(C#N)C2)cc1Nc1ncc(Cl)c(OCC2CCNCC2F)n1.
What is the InChIKey of 3-[4-[[5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile?
The InChIKey is AMABHANBNACSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN7O/c1-11-17(9-28(27-11)14-4-12(5-14)6-22)25-19-24-7-15(20)18(26-19)29-10-13-2-3-23-8-16(13)21/h7,9,12-14,16,23H,2-5,8,10H2,1H3,(H,24,25,26).
What are the key properties of 3-[4-[[5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile?
3-[4-[[5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile has a molecular weight of 419.89 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-chloro-4-[(3-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 165385669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).