[(3aR,4R,6S,6aS)-4-[6-chloro-5-cyano-4-[(3-fluorocyclobutyl)amino]pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfonylmethyl-(decanoyloxymethoxy)phosphinic acid

C30H39ClFN4O11PS — CID 159821002

IUPAC[(3aR,4R,6S,6aS)-4-[6-chloro-5-cyano-4-[(3-fluorocyclobutyl)amino]pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfonylmethyl-(decanoyloxymethoxy)phosphinic acid
SMILESCCCCCCCCCC(=O)OCOP(=O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2ccc3c(NC4CC(F)C4)c(C#N)c(Cl)nc32)[C@@H]2OC(=O)O[C@@H]21
InChIInChI=1S/C30H39ClFN4O11PS/c1-2-3-4-5-6-7-8-9-23(37)43-16-44-48(39,40)17-49(41,42)15-22-25-26(47-30(38)46-25)29(45-22)36-11-10-20-24(34-19-12-18(32)13-19)21(14-33)27(31)35-28(20)36/h10-11,18-19,22,25-26,29H,2-9,12-13,15-17H2,1H3,(H,34,35)(H,39,40)/t18?,19?,22-,25-,26-,29-/m1/s1
InChIKeyNMFTZLRYFVGPID-LZAXNRGASA-N
MW749.15 g/mol
LogP5.49
Rot. Bonds18

About [(3aR,4R,6S,6aS)-4-[6-chloro-5-cyano-4-[(3-fluorocyclobutyl)amino]pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfonylmethyl-(decanoyloxymethoxy)phosphinic acid

[(3aR,4R,6S,6aS)-4-[6-chloro-5-cyano-4-[(3-fluorocyclobutyl)amino]pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfonylmethyl-(decanoyloxymethoxy)phosphinic acid (PubChem CID 159821002) has the molecular formula C30H39ClFN4O11PS and a molecular weight of 749.15 g/mol. Its IUPAC name is [(3aR,4R,6S,6aS)-4-[6-chloro-5-cyano-4-[(3-fluorocyclobutyl)amino]pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfonylmethyl-(decanoyloxymethoxy)phosphinic acid.

Molecular Properties

Compound Name[(3aR,4R,6S,6aS)-4-[6-chloro-5-cyano-4-[(3-fluorocyclobutyl)amino]pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfonylmethyl-(decanoyloxymethoxy)phosphinic acid
PubChem CID159821002
Molecular FormulaC30H39ClFN4O11PS
Molecular Weight749.15 g/mol
Exact Mass748.17
IUPAC Name[(3aR,4R,6S,6aS)-4-[6-chloro-5-cyano-4-[(3-fluorocyclobutyl)amino]pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfonylmethyl-(decanoyloxymethoxy)phosphinic acid
SMILESCCCCCCCCCC(=O)OCOP(=O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2ccc3c(NC4CC(F)C4)c(C#N)c(Cl)nc32)[C@@H]2OC(=O)O[C@@H]21
InChIInChI=1S/C30H39ClFN4O11PS/c1-2-3-4-5-6-7-8-9-23(37)43-16-44-48(39,40)17-49(41,42)15-22-25-26(47-30(38)46-25)29(45-22)36-11-10-20-24(34-19-12-18(32)13-19)21(14-33)27(31)35-28(20)36/h10-11,18-19,22,25-26,29H,2-9,12-13,15-17H2,1H3,(H,34,35)(H,39,40)/t18?,19?,22-,25-,26-,29-/m1/s1
InChIKeyNMFTZLRYFVGPID-LZAXNRGASA-N
XLogP5.49
TPSA205.37 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.15
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(3aR,4R,6S,6aS)-4-[6-chloro-5-cyano-4-[(3-fluorocyclobutyl)amino]pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfonylmethyl-(decanoyloxymethoxy)phosphinic acid with MolForge

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Related Compounds

[(3aR,4R,6S,6aS)-4-[6-chloro-5-cyano-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfonylmethyl-(heptadecanoyloxymethoxy)phosphinic acid
CID 157358944
[(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-[[(1S)-3,3-difluorocyclopentyl]amino]pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
CID 159515963
[(2S,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
CID 146472997
[[(3aR,4R,6R,6aR)-4-[6-chloro-5-cyano-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl-(acetyloxymethoxy)phosphoryl]oxymethyl acetate
CID 162460733
[(2S,3R,4S,5R)-5-(4-amino-6-chloro-5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
CID 159003631
[(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-[[(1R)-1-(3-cyanophenyl)ethyl]amino]pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
CID 162076470
[(2S,3S,4R,5R)-5-[6-chloro-5-cyano-4-(spiro[2.3]hexan-5-ylmethyl)pyrrolo[2,3-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
CID 157199779
[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2-methylpropanoyloxymethoxy)phosphinic acid
CID 146472804
[(5R,7R)-5-[4-(2-methylpropanoyloxyamino)-2-oxopyrimidin-1-yl]-2,3-dioxo-4a,5,7,7a-tetrahydrofuro[3,4-b][1,4]dioxin-7-yl]methyl hexanoate
CID 171724826
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(nonadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 149150003
[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hexanoate
CID 167279284
[(2R,4R,5R,6S)-10-imino-5-octadecanoyloxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl octadecanoate
CID 90677753

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6S,6aS)-4-[6-chloro-5-cyano-4-[(3-fluorocyclobutyl)amino]pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfonylmethyl-(decanoyloxymethoxy)phosphinic acid?
The IUPAC name of [(3aR,4R,6S,6aS)-4-[6-chloro-5-cyano-4-[(3-fluorocyclobutyl)amino]pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfonylmethyl-(decanoyloxymethoxy)phosphinic acid (CID 159821002) is [(3aR,4R,6S,6aS)-4-[6-chloro-5-cyano-4-[(3-fluorocyclobutyl)amino]pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfonylmethyl-(decanoyloxymethoxy)phosphinic acid.
What is the SMILES notation for [(3aR,4R,6S,6aS)-4-[6-chloro-5-cyano-4-[(3-fluorocyclobutyl)amino]pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfonylmethyl-(decanoyloxymethoxy)phosphinic acid?
The canonical SMILES for [(3aR,4R,6S,6aS)-4-[6-chloro-5-cyano-4-[(3-fluorocyclobutyl)amino]pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfonylmethyl-(decanoyloxymethoxy)phosphinic acid is CCCCCCCCCC(=O)OCOP(=O)(O)CS(=O)(=O)C[C@H]1O[C@@H](n2ccc3c(NC4CC(F)C4)c(C#N)c(Cl)nc32)[C@@H]2OC(=O)O[C@@H]21.
What is the InChIKey of [(3aR,4R,6S,6aS)-4-[6-chloro-5-cyano-4-[(3-fluorocyclobutyl)amino]pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfonylmethyl-(decanoyloxymethoxy)phosphinic acid?
The InChIKey is NMFTZLRYFVGPID-LZAXNRGASA-N. The full InChI is InChI=1S/C30H39ClFN4O11PS/c1-2-3-4-5-6-7-8-9-23(37)43-16-44-48(39,40)17-49(41,42)15-22-25-26(47-30(38)46-25)29(45-22)36-11-10-20-24(34-19-12-18(32)13-19)21(14-33)27(31)35-28(20)36/h10-11,18-19,22,25-26,29H,2-9,12-13,15-17H2,1H3,(H,34,35)(H,39,40)/t18?,19?,22-,25-,26-,29-/m1/s1.
What are the key properties of [(3aR,4R,6S,6aS)-4-[6-chloro-5-cyano-4-[(3-fluorocyclobutyl)amino]pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfonylmethyl-(decanoyloxymethoxy)phosphinic acid?
[(3aR,4R,6S,6aS)-4-[6-chloro-5-cyano-4-[(3-fluorocyclobutyl)amino]pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfonylmethyl-(decanoyloxymethoxy)phosphinic acid has a molecular weight of 749.15 g/mol, XLogP of 5.49, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6S,6aS)-4-[6-chloro-5-cyano-4-[(3-fluorocyclobutyl)amino]pyrrolo[2,3-b]pyridin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfonylmethyl-(decanoyloxymethoxy)phosphinic acid is sourced from PubChem (CID 159821002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).