[1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate

C19H21F3N3O5P — CID 78164007

IUPAC[1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate
SMILESNC1(c2ccc(-c3ccc(C(OP(=O)(O)O)C(CF)NC(=O)C(F)F)cc3)cn2)CC1
InChIInChI=1S/C19H21F3N3O5P/c20-9-14(25-18(26)17(21)22)16(30-31(27,28)29)12-3-1-11(2-4-12)13-5-6-15(24-10-13)19(23)7-8-19/h1-6,10,14,16-17H,7-9,23H2,(H,25,26)(H2,27,28,29)
InChIKeyRQFKVJJLNRVROD-UHFFFAOYSA-N
MW459.36 g/mol
LogP2.57
Rot. Bonds9

About [1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate

[1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate (PubChem CID 78164007) has the molecular formula C19H21F3N3O5P and a molecular weight of 459.36 g/mol. Its IUPAC name is [1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate
PubChem CID78164007
Molecular FormulaC19H21F3N3O5P
Molecular Weight459.36 g/mol
Exact Mass459.12
IUPAC Name[1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate
SMILESNC1(c2ccc(-c3ccc(C(OP(=O)(O)O)C(CF)NC(=O)C(F)F)cc3)cn2)CC1
InChIInChI=1S/C19H21F3N3O5P/c20-9-14(25-18(26)17(21)22)16(30-31(27,28)29)12-3-1-11(2-4-12)13-5-6-15(24-10-13)19(23)7-8-19/h1-6,10,14,16-17H,7-9,23H2,(H,25,26)(H2,27,28,29)
InChIKeyRQFKVJJLNRVROD-UHFFFAOYSA-N
XLogP2.57
TPSA134.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate 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 [1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate?
The IUPAC name of [1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate (CID 78164007) is [1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate.
What is the SMILES notation for [1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate?
The canonical SMILES for [1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate is NC1(c2ccc(-c3ccc(C(OP(=O)(O)O)C(CF)NC(=O)C(F)F)cc3)cn2)CC1.
What is the InChIKey of [1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate?
The InChIKey is RQFKVJJLNRVROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N3O5P/c20-9-14(25-18(26)17(21)22)16(30-31(27,28)29)12-3-1-11(2-4-12)13-5-6-15(24-10-13)19(23)7-8-19/h1-6,10,14,16-17H,7-9,23H2,(H,25,26)(H2,27,28,29).
What are the key properties of [1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate?
[1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate has a molecular weight of 459.36 g/mol, XLogP of 2.57, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] dihydrogen phosphate is sourced from PubChem (CID 78164007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).