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

C54H43F3N18O10P+ — CID 166001944

IUPACtris[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium
SMILESCC(=O)c1cc(-c2ncc(-c3cnn(CO[P+](O)(OCn4cc(-c5cnc(-c6cc(C(C)=O)c(N)cc6F)c6c(N)noc56)cn4)OCn4cc(-c5cnc(-c6cc(C(C)=O)c(N)cc6F)c6c(N)noc56)cn4)c3)c3onc(N)c23)c(F)cc1N
InChIInChI=1S/C54H42F3N18O10P/c1-22(76)28-4-31(37(55)7-40(28)58)46-43-49(83-70-52(43)61)34(13-64-46)25-10-67-73(16-25)19-80-86(79,81-20-74-17-26(11-68-74)35-14-65-47(44-50(35)84-71-53(44)62)32-5-29(23(2)77)41(59)8-38(32)56)82-21-75-18-27(12-69-75)36-15-66-48(45-51(36)85-72-54(45)63)33-6-30(24(3)78)42(60)9-39(33)57/h4-18,79H,19-21H2,1-3H3,(H11-,58,59,60,61,62,63,64,65,66,70,71,72,76,77,78)/p+1
InChIKeyYOPUHKUFRWAYCB-UHFFFAOYSA-O
MW1192.02 g/mol
LogP8.40
Rot. Bonds18

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

tris[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium (PubChem CID 166001944) has the molecular formula C54H43F3N18O10P+ and a molecular weight of 1192.02 g/mol. Its IUPAC name is tris[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium.

Molecular Properties

Compound Nametris[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium
PubChem CID166001944
Molecular FormulaC54H43F3N18O10P+
Molecular Weight1192.02 g/mol
Exact Mass1191.31
IUPAC Nametris[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium
SMILESCC(=O)c1cc(-c2ncc(-c3cnn(CO[P+](O)(OCn4cc(-c5cnc(-c6cc(C(C)=O)c(N)cc6F)c6c(N)noc56)cn4)OCn4cc(-c5cnc(-c6cc(C(C)=O)c(N)cc6F)c6c(N)noc56)cn4)c3)c3onc(N)c23)c(F)cc1N
InChIInChI=1S/C54H42F3N18O10P/c1-22(76)28-4-31(37(55)7-40(28)58)46-43-49(83-70-52(43)61)34(13-64-46)25-10-67-73(16-25)19-80-86(79,81-20-74-17-26(11-68-74)35-14-65-47(44-50(35)84-71-53(44)62)32-5-29(23(2)77)41(59)8-38(32)56)82-21-75-18-27(12-69-75)36-15-66-48(45-51(36)85-72-54(45)63)33-6-30(24(3)78)42(60)9-39(33)57/h4-18,79H,19-21H2,1-3H3,(H11-,58,59,60,61,62,63,64,65,66,70,71,72,76,77,78)/p+1
InChIKeyYOPUHKUFRWAYCB-UHFFFAOYSA-O
XLogP8.40
TPSA425.47 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds18
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001192.02
LogP ≤ 58.40
H-Bond Donors ≤ 57
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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Frequently Asked Questions

What is the IUPAC name of tris[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium?
The IUPAC name of tris[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium (CID 166001944) is tris[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium.
What is the SMILES notation for tris[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium?
The canonical SMILES for tris[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium is CC(=O)c1cc(-c2ncc(-c3cnn(CO[P+](O)(OCn4cc(-c5cnc(-c6cc(C(C)=O)c(N)cc6F)c6c(N)noc56)cn4)OCn4cc(-c5cnc(-c6cc(C(C)=O)c(N)cc6F)c6c(N)noc56)cn4)c3)c3onc(N)c23)c(F)cc1N.
What is the InChIKey of tris[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium?
The InChIKey is YOPUHKUFRWAYCB-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H42F3N18O10P/c1-22(76)28-4-31(37(55)7-40(28)58)46-43-49(83-70-52(43)61)34(13-64-46)25-10-67-73(16-25)19-80-86(79,81-20-74-17-26(11-68-74)35-14-65-47(44-50(35)84-71-53(44)62)32-5-29(23(2)77)41(59)8-38(32)56)82-21-75-18-27(12-69-75)36-15-66-48(45-51(36)85-72-54(45)63)33-6-30(24(3)78)42(60)9-39(33)57/h4-18,79H,19-21H2,1-3H3,(H11-,58,59,60,61,62,63,64,65,66,70,71,72,76,77,78)/p+1.
What are the key properties of tris[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium?
tris[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium has a molecular weight of 1192.02 g/mol, XLogP of 8.40, 18 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tris[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy]-hydroxyphosphanium is sourced from PubChem (CID 166001944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).