[9-[difluoro(phosphanyl)methyl]-9-hydroxy-4-(1-methylpyrazol-4-yl)fluoren-2-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone

C23H22F2N3O3P — CID 143972535

IUPAC[9-[difluoro(phosphanyl)methyl]-9-hydroxy-4-(1-methylpyrazol-4-yl)fluoren-2-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone
SMILESCn1cc(-c2cc(C(=O)N3CC(CO)C3)cc3c2-c2ccccc2C3(O)C(F)(F)P)cn1
InChIInChI=1S/C23H22F2N3O3P/c1-27-11-15(8-26-27)17-6-14(21(30)28-9-13(10-28)12-29)7-19-20(17)16-4-2-3-5-18(16)22(19,31)23(24,25)32/h2-8,11,13,29,31H,9-10,12,32H2,1H3
InChIKeyPKRROGIYAMVCFW-UHFFFAOYSA-N
MW457.42 g/mol
LogP2.84
Rot. Bonds4

About [9-[difluoro(phosphanyl)methyl]-9-hydroxy-4-(1-methylpyrazol-4-yl)fluoren-2-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone

[9-[difluoro(phosphanyl)methyl]-9-hydroxy-4-(1-methylpyrazol-4-yl)fluoren-2-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone (PubChem CID 143972535) has the molecular formula C23H22F2N3O3P and a molecular weight of 457.42 g/mol. Its IUPAC name is [9-[difluoro(phosphanyl)methyl]-9-hydroxy-4-(1-methylpyrazol-4-yl)fluoren-2-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[9-[difluoro(phosphanyl)methyl]-9-hydroxy-4-(1-methylpyrazol-4-yl)fluoren-2-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone
PubChem CID143972535
Molecular FormulaC23H22F2N3O3P
Molecular Weight457.42 g/mol
Exact Mass457.14
IUPAC Name[9-[difluoro(phosphanyl)methyl]-9-hydroxy-4-(1-methylpyrazol-4-yl)fluoren-2-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone
SMILESCn1cc(-c2cc(C(=O)N3CC(CO)C3)cc3c2-c2ccccc2C3(O)C(F)(F)P)cn1
InChIInChI=1S/C23H22F2N3O3P/c1-27-11-15(8-26-27)17-6-14(21(30)28-9-13(10-28)12-29)7-19-20(17)16-4-2-3-5-18(16)22(19,31)23(24,25)32/h2-8,11,13,29,31H,9-10,12,32H2,1H3
InChIKeyPKRROGIYAMVCFW-UHFFFAOYSA-N
XLogP2.84
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-[difluoro(phosphanyl)methyl]-9-hydroxy-4-(1-methylpyrazol-4-yl)fluoren-2-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone?
The IUPAC name of [9-[difluoro(phosphanyl)methyl]-9-hydroxy-4-(1-methylpyrazol-4-yl)fluoren-2-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone (CID 143972535) is [9-[difluoro(phosphanyl)methyl]-9-hydroxy-4-(1-methylpyrazol-4-yl)fluoren-2-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone.
What is the SMILES notation for [9-[difluoro(phosphanyl)methyl]-9-hydroxy-4-(1-methylpyrazol-4-yl)fluoren-2-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone?
The canonical SMILES for [9-[difluoro(phosphanyl)methyl]-9-hydroxy-4-(1-methylpyrazol-4-yl)fluoren-2-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone is Cn1cc(-c2cc(C(=O)N3CC(CO)C3)cc3c2-c2ccccc2C3(O)C(F)(F)P)cn1.
What is the InChIKey of [9-[difluoro(phosphanyl)methyl]-9-hydroxy-4-(1-methylpyrazol-4-yl)fluoren-2-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone?
The InChIKey is PKRROGIYAMVCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N3O3P/c1-27-11-15(8-26-27)17-6-14(21(30)28-9-13(10-28)12-29)7-19-20(17)16-4-2-3-5-18(16)22(19,31)23(24,25)32/h2-8,11,13,29,31H,9-10,12,32H2,1H3.
What are the key properties of [9-[difluoro(phosphanyl)methyl]-9-hydroxy-4-(1-methylpyrazol-4-yl)fluoren-2-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone?
[9-[difluoro(phosphanyl)methyl]-9-hydroxy-4-(1-methylpyrazol-4-yl)fluoren-2-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone has a molecular weight of 457.42 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[difluoro(phosphanyl)methyl]-9-hydroxy-4-(1-methylpyrazol-4-yl)fluoren-2-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone is sourced from PubChem (CID 143972535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).