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

C18H19ClF2N6O — CID 165385714

IUPAC3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile
SMILESCc1nn(C2CC(C#N)C2)cc1Nc1ncc(Cl)c(OCC2CC(F)(F)C2)n1
InChIInChI=1S/C18H19ClF2N6O/c1-10-15(8-27(26-10)13-2-11(3-13)6-22)24-17-23-7-14(19)16(25-17)28-9-12-4-18(20,21)5-12/h7-8,11-13H,2-5,9H2,1H3,(H,23,24,25)
InChIKeyVTVVSFCJEGUSBI-UHFFFAOYSA-N
MW408.84 g/mol
LogP4.28
Rot. Bonds6

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

3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile (PubChem CID 165385714) has the molecular formula C18H19ClF2N6O and a molecular weight of 408.84 g/mol. Its IUPAC name is 3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile
PubChem CID165385714
Molecular FormulaC18H19ClF2N6O
Molecular Weight408.84 g/mol
Exact Mass408.13
IUPAC Name3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile
SMILESCc1nn(C2CC(C#N)C2)cc1Nc1ncc(Cl)c(OCC2CC(F)(F)C2)n1
InChIInChI=1S/C18H19ClF2N6O/c1-10-15(8-27(26-10)13-2-11(3-13)6-22)24-17-23-7-14(19)16(25-17)28-9-12-4-18(20,21)5-12/h7-8,11-13H,2-5,9H2,1H3,(H,23,24,25)
InChIKeyVTVVSFCJEGUSBI-UHFFFAOYSA-N
XLogP4.28
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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 26
CID 165385669
US11578061, Example 62
CID 165385700
US11578061, Example 145
CID 165385702

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile?
The IUPAC name of 3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile (CID 165385714) is 3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for 3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile is Cc1nn(C2CC(C#N)C2)cc1Nc1ncc(Cl)c(OCC2CC(F)(F)C2)n1.
What is the InChIKey of 3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile?
The InChIKey is VTVVSFCJEGUSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2N6O/c1-10-15(8-27(26-10)13-2-11(3-13)6-22)24-17-23-7-14(19)16(25-17)28-9-12-4-18(20,21)5-12/h7-8,11-13H,2-5,9H2,1H3,(H,23,24,25).
What are the key properties of 3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile?
3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile has a molecular weight of 408.84 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-chloro-4-[(3,3-difluorocyclobutyl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 165385714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).