(1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C29H35F2N6O8P — CID 170231833

IUPAC(1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCN1CCC(OC(=O)[C@H](C)NP(=O)(OC[C@@]2(C#N)O[C@@H](c3ccc4c(N)ccnn34)[C@H](O)[C@@H]2O)Oc2ccccc2)C(F)(F)C1
InChIInChI=1S/C29H35F2N6O8P/c1-3-36-14-12-23(29(30,31)16-36)43-27(40)18(2)35-46(41,45-19-7-5-4-6-8-19)42-17-28(15-32)26(39)24(38)25(44-28)22-10-9-21-20(33)11-13-34-37(21)22/h4-11,13,18,23-26,38-39H,3,12,14,16-17,33H2,1-2H3,(H,35,41)/t18-,23?,24-,25-,26-,28+,46?/m0/s1
InChIKeyCMQRIEFFSPSJCA-YWBYDKIASA-N
MW664.60 g/mol
LogP2.43
Rot. Bonds11

About (1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

(1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 170231833) has the molecular formula C29H35F2N6O8P and a molecular weight of 664.60 g/mol. Its IUPAC name is (1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name(1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID170231833
Molecular FormulaC29H35F2N6O8P
Molecular Weight664.60 g/mol
Exact Mass664.22
IUPAC Name(1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCN1CCC(OC(=O)[C@H](C)NP(=O)(OC[C@@]2(C#N)O[C@@H](c3ccc4c(N)ccnn34)[C@H](O)[C@@H]2O)Oc2ccccc2)C(F)(F)C1
InChIInChI=1S/C29H35F2N6O8P/c1-3-36-14-12-23(29(30,31)16-36)43-27(40)18(2)35-46(41,45-19-7-5-4-6-8-19)42-17-28(15-32)26(39)24(38)25(44-28)22-10-9-21-20(33)11-13-34-37(21)22/h4-11,13,18,23-26,38-39H,3,12,14,16-17,33H2,1-2H3,(H,35,41)/t18-,23?,24-,25-,26-,28+,46?/m0/s1
InChIKeyCMQRIEFFSPSJCA-YWBYDKIASA-N
XLogP2.43
TPSA193.90 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.60
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of (1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 170231833) is (1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for (1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for (1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCN1CCC(OC(=O)[C@H](C)NP(=O)(OC[C@@]2(C#N)O[C@@H](c3ccc4c(N)ccnn34)[C@H](O)[C@@H]2O)Oc2ccccc2)C(F)(F)C1.
What is the InChIKey of (1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is CMQRIEFFSPSJCA-YWBYDKIASA-N. The full InChI is InChI=1S/C29H35F2N6O8P/c1-3-36-14-12-23(29(30,31)16-36)43-27(40)18(2)35-46(41,45-19-7-5-4-6-8-19)42-17-28(15-32)26(39)24(38)25(44-28)22-10-9-21-20(33)11-13-34-37(21)22/h4-11,13,18,23-26,38-39H,3,12,14,16-17,33H2,1-2H3,(H,35,41)/t18-,23?,24-,25-,26-,28+,46?/m0/s1.
What are the key properties of (1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
(1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 664.60 g/mol, XLogP of 2.43, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 170231833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).