tris[[4-[3-amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium

C57H52F3N21O10P+ — CID 166001945

IUPACtris[[4-[3-amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium
SMILESCCNC(=O)c1cc(-c2ncc(-c3cnn(CO[P+](O)(OCn4cc(-c5cnc(-c6cc(C(=O)NCC)c(N)cc6F)c6c(N)noc56)cn4)OCn4cc(-c5cnc(-c6cc(C(=O)NCC)c(N)cc6F)c6c(N)noc56)cn4)c3)c3onc(N)c23)c(F)cc1N
InChIInChI=1S/C57H51F3N21O10P/c1-4-67-55(82)31-7-28(37(58)10-40(31)61)46-43-49(89-76-52(43)64)34(16-70-46)25-13-73-79(19-25)22-86-92(85,87-23-80-20-26(14-74-80)35-17-71-47(44-50(35)90-77-53(44)65)29-8-32(56(83)68-5-2)41(62)11-38(29)59)88-24-81-21-27(15-75-81)36-18-72-48(45-51(36)91-78-54(45)66)30-9-33(57(84)69-6-3)42(63)12-39(30)60/h7-21,85H,4-6,22-24H2,1-3H3,(H14-,61,62,63,64,65,66,67,68,69,70,71,72,76,77,78,82,83,84)/p+1
InChIKeyNVEFUNJKYGKMDZ-UHFFFAOYSA-O
MW1279.15 g/mol
LogP7.04
Rot. Bonds21

About tris[[4-[3-amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium

tris[[4-[3-amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium (PubChem CID 166001945) has the molecular formula C57H52F3N21O10P+ and a molecular weight of 1279.15 g/mol. Its IUPAC name is tris[[4-[3-amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium.

Molecular Properties

Compound Nametris[[4-[3-amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium
PubChem CID166001945
Molecular FormulaC57H52F3N21O10P+
Molecular Weight1279.15 g/mol
Exact Mass1278.39
IUPAC Nametris[[4-[3-amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium
SMILESCCNC(=O)c1cc(-c2ncc(-c3cnn(CO[P+](O)(OCn4cc(-c5cnc(-c6cc(C(=O)NCC)c(N)cc6F)c6c(N)noc56)cn4)OCn4cc(-c5cnc(-c6cc(C(=O)NCC)c(N)cc6F)c6c(N)noc56)cn4)c3)c3onc(N)c23)c(F)cc1N
InChIInChI=1S/C57H51F3N21O10P/c1-4-67-55(82)31-7-28(37(58)10-40(31)61)46-43-49(89-76-52(43)64)34(16-70-46)25-13-73-79(19-25)22-86-92(85,87-23-80-20-26(14-74-80)35-17-71-47(44-50(35)90-77-53(44)65)29-8-32(56(83)68-5-2)41(62)11-38(29)59)88-24-81-21-27(15-75-81)36-18-72-48(45-51(36)91-78-54(45)66)30-9-33(57(84)69-6-3)42(63)12-39(30)60/h7-21,85H,4-6,22-24H2,1-3H3,(H14-,61,62,63,64,65,66,67,68,69,70,71,72,76,77,78,82,83,84)/p+1
InChIKeyNVEFUNJKYGKMDZ-UHFFFAOYSA-O
XLogP7.04
TPSA461.56 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds21
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001279.15
LogP ≤ 57.04
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-Amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate
CID 147346367
[4-[4-(5-Acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate
CID 148126067
[4-[3-Amino-4-(4-amino-2-fluoro-5-propanoylphenyl)-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl dihydrogen phosphate
CID 149184960
2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluoro-N-propylbenzamide
CID 150416092
2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluoro-N-methylbenzamide
CID 151079449
2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-N-ethyl-4-fluorobenzamide
CID 151341337
[4-[4-(5-Acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
CID 156761895
1-[4-[4-(5-Acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]ethyl dihydrogen phosphate
CID 156761897
Methyl 4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazole-1-carboxylate
CID 156761906
4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]-N-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]pyrazole-1-carboxamide
CID 156883362
N-[2-[[2-[[(2S)-1-[[2-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 156883364
N-[(2S)-1-[[(2S)-1-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 156883365

Frequently Asked Questions

What is the IUPAC name of tris[[4-[3-amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium?
The IUPAC name of tris[[4-[3-amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium (CID 166001945) is tris[[4-[3-amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium.
What is the SMILES notation for tris[[4-[3-amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium?
The canonical SMILES for tris[[4-[3-amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium is CCNC(=O)c1cc(-c2ncc(-c3cnn(CO[P+](O)(OCn4cc(-c5cnc(-c6cc(C(=O)NCC)c(N)cc6F)c6c(N)noc56)cn4)OCn4cc(-c5cnc(-c6cc(C(=O)NCC)c(N)cc6F)c6c(N)noc56)cn4)c3)c3onc(N)c23)c(F)cc1N.
What is the InChIKey of tris[[4-[3-amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium?
The InChIKey is NVEFUNJKYGKMDZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H51F3N21O10P/c1-4-67-55(82)31-7-28(37(58)10-40(31)61)46-43-49(89-76-52(43)64)34(16-70-46)25-13-73-79(19-25)22-86-92(85,87-23-80-20-26(14-74-80)35-17-71-47(44-50(35)90-77-53(44)65)29-8-32(56(83)68-5-2)41(62)11-38(29)59)88-24-81-21-27(15-75-81)36-18-72-48(45-51(36)91-78-54(45)66)30-9-33(57(84)69-6-3)42(63)12-39(30)60/h7-21,85H,4-6,22-24H2,1-3H3,(H14-,61,62,63,64,65,66,67,68,69,70,71,72,76,77,78,82,83,84)/p+1.
What are the key properties of tris[[4-[3-amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium?
tris[[4-[3-amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium has a molecular weight of 1279.15 g/mol, XLogP of 7.04, 21 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tris[[4-[3-amino-4-[4-amino-5-(ethylcarbamoyl)-2-fluorophenyl]-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium is sourced from PubChem (CID 166001945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).