sodium [(1R,2S)-1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] hydrogen phosphate

C19H20F3N3NaO5P — CID 71735289

IUPACsodium [(1R,2S)-1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] hydrogen phosphate
SMILESNC1(c2ccc(-c3ccc([C@@H](OP(=O)([O-])O)[C@@H](CF)NC(=O)C(F)F)cc3)cn2)CC1.[Na+]
InChIInChI=1S/C19H21F3N3O5P.Na/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);/q;+1/p-1/t14-,16-;/m1./s1
InChIKeyCHJZLJADAWQLTE-VNYZMKMESA-M
MW481.34 g/mol
LogP-1.06
Rot. Bonds9

About sodium [(1R,2S)-1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] hydrogen phosphate

sodium [(1R,2S)-1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] hydrogen phosphate (PubChem CID 71735289) has the molecular formula C19H20F3N3NaO5P and a molecular weight of 481.34 g/mol. Its IUPAC name is sodium [(1R,2S)-1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] hydrogen phosphate.

Molecular Properties

Compound Namesodium [(1R,2S)-1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] hydrogen phosphate
PubChem CID71735289
Molecular FormulaC19H20F3N3NaO5P
Molecular Weight481.34 g/mol
Exact Mass481.10
IUPAC Namesodium [(1R,2S)-1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] hydrogen phosphate
SMILESNC1(c2ccc(-c3ccc([C@@H](OP(=O)([O-])O)[C@@H](CF)NC(=O)C(F)F)cc3)cn2)CC1.[Na+]
InChIInChI=1S/C19H21F3N3O5P.Na/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);/q;+1/p-1/t14-,16-;/m1./s1
InChIKeyCHJZLJADAWQLTE-VNYZMKMESA-M
XLogP-1.06
TPSA137.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.34
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium [(1R,2S)-1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] hydrogen phosphate?
The IUPAC name of sodium [(1R,2S)-1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] hydrogen phosphate (CID 71735289) is sodium [(1R,2S)-1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] hydrogen phosphate.
What is the SMILES notation for sodium [(1R,2S)-1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] hydrogen phosphate?
The canonical SMILES for sodium [(1R,2S)-1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] hydrogen phosphate is NC1(c2ccc(-c3ccc([C@@H](OP(=O)([O-])O)[C@@H](CF)NC(=O)C(F)F)cc3)cn2)CC1.[Na+].
What is the InChIKey of sodium [(1R,2S)-1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] hydrogen phosphate?
The InChIKey is CHJZLJADAWQLTE-VNYZMKMESA-M. The full InChI is InChI=1S/C19H21F3N3O5P.Na/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);/q;+1/p-1/t14-,16-;/m1./s1.
What are the key properties of sodium [(1R,2S)-1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] hydrogen phosphate?
sodium [(1R,2S)-1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] hydrogen phosphate has a molecular weight of 481.34 g/mol, XLogP of -1.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(1R,2S)-1-[4-[6-(1-aminocyclopropyl)-3-pyridinyl]phenyl]-2-[(2,2-difluoroacetyl)amino]-3-fluoropropyl] hydrogen phosphate is sourced from PubChem (CID 71735289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).