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

C19H23ClFN7O — CID 165385525

IUPAC3-[4-[[5-chloro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile
SMILESCc1c(Nc2ncc(Cl)c(OCC3(F)CCNCC3)n2)cnn1C1CC(C#N)C1
InChIInChI=1S/C19H23ClFN7O/c1-12-16(10-25-28(12)14-6-13(7-14)8-22)26-18-24-9-15(20)17(27-18)29-11-19(21)2-4-23-5-3-19/h9-10,13-14,23H,2-7,11H2,1H3,(H,24,26,27)
InChIKeyXBYJPCOFYHJUMN-UHFFFAOYSA-N
MW419.89 g/mol
LogP3.32
Rot. Bonds6

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

3-[4-[[5-chloro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile (PubChem CID 165385525) has the molecular formula C19H23ClFN7O and a molecular weight of 419.89 g/mol. Its IUPAC name is 3-[4-[[5-chloro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[4-[[5-chloro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile
PubChem CID165385525
Molecular FormulaC19H23ClFN7O
Molecular Weight419.89 g/mol
Exact Mass419.16
IUPAC Name3-[4-[[5-chloro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile
SMILESCc1c(Nc2ncc(Cl)c(OCC3(F)CCNCC3)n2)cnn1C1CC(C#N)C1
InChIInChI=1S/C19H23ClFN7O/c1-12-16(10-25-28(12)14-6-13(7-14)8-22)26-18-24-9-15(20)17(27-18)29-11-19(21)2-4-23-5-3-19/h9-10,13-14,23H,2-7,11H2,1H3,(H,24,26,27)
InChIKeyXBYJPCOFYHJUMN-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-chloro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile?
The IUPAC name of 3-[4-[[5-chloro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile (CID 165385525) is 3-[4-[[5-chloro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-[4-[[5-chloro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for 3-[4-[[5-chloro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile is Cc1c(Nc2ncc(Cl)c(OCC3(F)CCNCC3)n2)cnn1C1CC(C#N)C1.
What is the InChIKey of 3-[4-[[5-chloro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile?
The InChIKey is XBYJPCOFYHJUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN7O/c1-12-16(10-25-28(12)14-6-13(7-14)8-22)26-18-24-9-15(20)17(27-18)29-11-19(21)2-4-23-5-3-19/h9-10,13-14,23H,2-7,11H2,1H3,(H,24,26,27).
What are the key properties of 3-[4-[[5-chloro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile?
3-[4-[[5-chloro-4-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile has a molecular weight of 419.89 g/mol, XLogP of 3.32, 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-[(4-fluoropiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 165385525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).