ditert-butyl 1-[5-[8-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl]-4-methyl-2-pyridinyl]propyl phosphate

C30H38FN6O5P — CID 175997928

IUPACditert-butyl 1-[5-[8-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl]-4-methyl-2-pyridinyl]propyl phosphate
SMILESCCC(OP(=O)(OC(C)(C)C)OC(C)(C)C)c1cc(C)c(-c2cc3cnc(NC(=O)[C@H]4C[C@H]4F)cc3n3ncnc23)cn1
InChIInChI=1S/C30H38FN6O5P/c1-9-25(40-43(39,41-29(3,4)5)42-30(6,7)8)23-10-17(2)21(15-32-23)19-11-18-14-33-26(36-28(38)20-12-22(20)31)13-24(18)37-27(19)34-16-35-37/h10-11,13-16,20,22,25H,9,12H2,1-8H3,(H,33,36,38)/t20-,22+,25?/m0/s1
InChIKeyWNEUNMUYWSXGHI-IZEQZHGBSA-N
MW612.64 g/mol
LogP7.15
Rot. Bonds9

About ditert-butyl 1-[5-[8-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl]-4-methyl-2-pyridinyl]propyl phosphate

ditert-butyl 1-[5-[8-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl]-4-methyl-2-pyridinyl]propyl phosphate (PubChem CID 175997928) has the molecular formula C30H38FN6O5P and a molecular weight of 612.64 g/mol. Its IUPAC name is ditert-butyl 1-[5-[8-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl]-4-methyl-2-pyridinyl]propyl phosphate.

Molecular Properties

Compound Nameditert-butyl 1-[5-[8-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl]-4-methyl-2-pyridinyl]propyl phosphate
PubChem CID175997928
Molecular FormulaC30H38FN6O5P
Molecular Weight612.64 g/mol
Exact Mass612.26
IUPAC Nameditert-butyl 1-[5-[8-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl]-4-methyl-2-pyridinyl]propyl phosphate
SMILESCCC(OP(=O)(OC(C)(C)C)OC(C)(C)C)c1cc(C)c(-c2cc3cnc(NC(=O)[C@H]4C[C@H]4F)cc3n3ncnc23)cn1
InChIInChI=1S/C30H38FN6O5P/c1-9-25(40-43(39,41-29(3,4)5)42-30(6,7)8)23-10-17(2)21(15-32-23)19-11-18-14-33-26(36-28(38)20-12-22(20)31)13-24(18)37-27(19)34-16-35-37/h10-11,13-16,20,22,25H,9,12H2,1-8H3,(H,33,36,38)/t20-,22+,25?/m0/s1
InChIKeyWNEUNMUYWSXGHI-IZEQZHGBSA-N
XLogP7.15
TPSA129.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.64
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ditert-butyl 1-[5-[8-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl]-4-methyl-2-pyridinyl]propyl phosphate with MolForge

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Related Compounds

cis-(1S,2S)-2-fluoro-N-[4-[6-[(1R)-1-hydroxypropyl]-4-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide
CID 170967871
cis-(1S,2S)-2-fluoro-N-[4-[6-(1-hydroxybutyl)-4-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide
CID 170968422
cis-(1R,2R)-N-[4-[6-(1-deuterio-1-hydroxybutyl)-4-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2-fluorocyclopropane-1-carboxamide
CID 175997980
cis-(1R,2R)-N-[4-(6-butanoyl-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2-fluorocyclopropane-1-carboxamide
CID 175997937
cis-(1R,2R)-2-fluoro-N-[4-[6-[(1S)-1-hydroxypropyl]-4-methyl-3-pyridinyl]imidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide
CID 170967810
cis-(1R,2R)-N-[1-bromo-4-[6-(1-hydroxybutyl)-4-methyl-3-pyridinyl]imidazo[1,2-a][1,6]naphthyridin-8-yl]-2-fluorocyclopropane-1-carboxamide
CID 175997951
tert-butyl N-[4-(4-methyl-6-propanoyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]carbamate
CID 170968346
cis-(1R,2R)-2-fluoro-N-[3-[6-[(1S)-1-hydroxyethyl]-4-methyl-3-pyridinyl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide
CID 166123775
cis-(1R,2R)-N-[1-cyano-4-[6-(1-hydroxybutyl)-4-methyl-3-pyridinyl]imidazo[1,2-a][1,6]naphthyridin-8-yl]-2-fluorocyclopropane-1-carboxamide
CID 174205794
cis-(1S,2S)-2-fluoro-N-[1-methyl-3-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide
CID 166123711
cis-(1S,2S)-2-fluoro-N-[3-[6-[(1S)-1-hydroxybutyl]-4-methyl-3-pyridinyl]-2-methyl-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide
CID 171555797
cis-(1R,2R)-2-fluoro-N-[4-[6-[(1R)-1-hydroxybut-3-enyl]-4-methyl-3-pyridinyl]imidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide
CID 170967865

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 1-[5-[8-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl]-4-methyl-2-pyridinyl]propyl phosphate?
The IUPAC name of ditert-butyl 1-[5-[8-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl]-4-methyl-2-pyridinyl]propyl phosphate (CID 175997928) is ditert-butyl 1-[5-[8-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl]-4-methyl-2-pyridinyl]propyl phosphate.
What is the SMILES notation for ditert-butyl 1-[5-[8-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl]-4-methyl-2-pyridinyl]propyl phosphate?
The canonical SMILES for ditert-butyl 1-[5-[8-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl]-4-methyl-2-pyridinyl]propyl phosphate is CCC(OP(=O)(OC(C)(C)C)OC(C)(C)C)c1cc(C)c(-c2cc3cnc(NC(=O)[C@H]4C[C@H]4F)cc3n3ncnc23)cn1.
What is the InChIKey of ditert-butyl 1-[5-[8-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl]-4-methyl-2-pyridinyl]propyl phosphate?
The InChIKey is WNEUNMUYWSXGHI-IZEQZHGBSA-N. The full InChI is InChI=1S/C30H38FN6O5P/c1-9-25(40-43(39,41-29(3,4)5)42-30(6,7)8)23-10-17(2)21(15-32-23)19-11-18-14-33-26(36-28(38)20-12-22(20)31)13-24(18)37-27(19)34-16-35-37/h10-11,13-16,20,22,25H,9,12H2,1-8H3,(H,33,36,38)/t20-,22+,25?/m0/s1.
What are the key properties of ditert-butyl 1-[5-[8-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl]-4-methyl-2-pyridinyl]propyl phosphate?
ditert-butyl 1-[5-[8-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl]-4-methyl-2-pyridinyl]propyl phosphate has a molecular weight of 612.64 g/mol, XLogP of 7.15, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 1-[5-[8-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-4-yl]-4-methyl-2-pyridinyl]propyl phosphate is sourced from PubChem (CID 175997928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).