4-chloro-N-[(3R,5R)-1-cyclopropyl-5-fluoropiperidin-3-yl]phthalazin-1-amine

C16H18ClFN4 — CID 169230329

IUPAC4-chloro-N-[(3R,5R)-1-cyclopropyl-5-fluoropiperidin-3-yl]phthalazin-1-amine
SMILESF[C@@H]1C[C@@H](Nc2nnc(Cl)c3ccccc23)CN(C2CC2)C1
InChIInChI=1S/C16H18ClFN4/c17-15-13-3-1-2-4-14(13)16(21-20-15)19-11-7-10(18)8-22(9-11)12-5-6-12/h1-4,10-12H,5-9H2,(H,19,21)/t10-,11-/m1/s1
InChIKeyXMGSGRZKRNAQPW-GHMZBOCLSA-N
MW320.80 g/mol
LogP3.27
Rot. Bonds3

About 4-chloro-N-[(3R,5R)-1-cyclopropyl-5-fluoropiperidin-3-yl]phthalazin-1-amine

4-chloro-N-[(3R,5R)-1-cyclopropyl-5-fluoropiperidin-3-yl]phthalazin-1-amine (PubChem CID 169230329) has the molecular formula C16H18ClFN4 and a molecular weight of 320.80 g/mol. Its IUPAC name is 4-chloro-N-[(3R,5R)-1-cyclopropyl-5-fluoropiperidin-3-yl]phthalazin-1-amine.

Molecular Properties

Compound Name4-chloro-N-[(3R,5R)-1-cyclopropyl-5-fluoropiperidin-3-yl]phthalazin-1-amine
PubChem CID169230329
Molecular FormulaC16H18ClFN4
Molecular Weight320.80 g/mol
Exact Mass320.12
IUPAC Name4-chloro-N-[(3R,5R)-1-cyclopropyl-5-fluoropiperidin-3-yl]phthalazin-1-amine
SMILESF[C@@H]1C[C@@H](Nc2nnc(Cl)c3ccccc23)CN(C2CC2)C1
InChIInChI=1S/C16H18ClFN4/c17-15-13-3-1-2-4-14(13)16(21-20-15)19-11-7-10(18)8-22(9-11)12-5-6-12/h1-4,10-12H,5-9H2,(H,19,21)/t10-,11-/m1/s1
InChIKeyXMGSGRZKRNAQPW-GHMZBOCLSA-N
XLogP3.27
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3R,5R)-1-cyclopropyl-5-fluoropiperidin-3-yl]phthalazin-1-amine?
The IUPAC name of 4-chloro-N-[(3R,5R)-1-cyclopropyl-5-fluoropiperidin-3-yl]phthalazin-1-amine (CID 169230329) is 4-chloro-N-[(3R,5R)-1-cyclopropyl-5-fluoropiperidin-3-yl]phthalazin-1-amine.
What is the SMILES notation for 4-chloro-N-[(3R,5R)-1-cyclopropyl-5-fluoropiperidin-3-yl]phthalazin-1-amine?
The canonical SMILES for 4-chloro-N-[(3R,5R)-1-cyclopropyl-5-fluoropiperidin-3-yl]phthalazin-1-amine is F[C@@H]1C[C@@H](Nc2nnc(Cl)c3ccccc23)CN(C2CC2)C1.
What is the InChIKey of 4-chloro-N-[(3R,5R)-1-cyclopropyl-5-fluoropiperidin-3-yl]phthalazin-1-amine?
The InChIKey is XMGSGRZKRNAQPW-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H18ClFN4/c17-15-13-3-1-2-4-14(13)16(21-20-15)19-11-7-10(18)8-22(9-11)12-5-6-12/h1-4,10-12H,5-9H2,(H,19,21)/t10-,11-/m1/s1.
What are the key properties of 4-chloro-N-[(3R,5R)-1-cyclopropyl-5-fluoropiperidin-3-yl]phthalazin-1-amine?
4-chloro-N-[(3R,5R)-1-cyclopropyl-5-fluoropiperidin-3-yl]phthalazin-1-amine has a molecular weight of 320.80 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3R,5R)-1-cyclopropyl-5-fluoropiperidin-3-yl]phthalazin-1-amine is sourced from PubChem (CID 169230329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).