[[6-(1H-indazol-3-yl)naphthalen-2-yl]methylamino]-[2-[5,6,7-trifluoro-1-(5,6,7-trifluoro-3-quinolin-2-ylindol-1-yl)indol-3-yl]quinolin-5-yl]methanol

C53H31F6N7O — CID 126544044

IUPAC[[6-(1H-indazol-3-yl)naphthalen-2-yl]methylamino]-[2-[5,6,7-trifluoro-1-(5,6,7-trifluoro-3-quinolin-2-ylindol-1-yl)indol-3-yl]quinolin-5-yl]methanol
SMILESOC(NCc1ccc2cc(-c3n[nH]c4ccccc34)ccc2c1)c1cccc2nc(-c3cn(-n4cc(-c5ccc6ccccc6n5)c5cc(F)c(F)c(F)c54)c4c(F)c(F)c(F)cc34)ccc12
InChIInChI=1S/C53H31F6N7O/c54-39-22-35-37(43-18-16-28-6-1-3-9-41(28)61-43)25-65(51(35)48(58)46(39)56)66-26-38(36-23-40(55)47(57)49(59)52(36)66)44-19-17-32-33(8-5-11-42(32)62-44)53(67)60-24-27-12-13-30-21-31(15-14-29(30)20-27)50-34-7-2-4-10-45(34)63-64-50/h1-23,25-26,53,60,67H,24H2,(H,63,64)
InChIKeyFPAQSQYVJNJCQQ-UHFFFAOYSA-N
MW895.87 g/mol
LogP12.65
Rot. Bonds8

About [[6-(1H-indazol-3-yl)naphthalen-2-yl]methylamino]-[2-[5,6,7-trifluoro-1-(5,6,7-trifluoro-3-quinolin-2-ylindol-1-yl)indol-3-yl]quinolin-5-yl]methanol

[[6-(1H-indazol-3-yl)naphthalen-2-yl]methylamino]-[2-[5,6,7-trifluoro-1-(5,6,7-trifluoro-3-quinolin-2-ylindol-1-yl)indol-3-yl]quinolin-5-yl]methanol (PubChem CID 126544044) has the molecular formula C53H31F6N7O and a molecular weight of 895.87 g/mol. Its IUPAC name is [[6-(1H-indazol-3-yl)naphthalen-2-yl]methylamino]-[2-[5,6,7-trifluoro-1-(5,6,7-trifluoro-3-quinolin-2-ylindol-1-yl)indol-3-yl]quinolin-5-yl]methanol.

Molecular Properties

Compound Name[[6-(1H-indazol-3-yl)naphthalen-2-yl]methylamino]-[2-[5,6,7-trifluoro-1-(5,6,7-trifluoro-3-quinolin-2-ylindol-1-yl)indol-3-yl]quinolin-5-yl]methanol
PubChem CID126544044
Molecular FormulaC53H31F6N7O
Molecular Weight895.87 g/mol
Exact Mass895.25
IUPAC Name[[6-(1H-indazol-3-yl)naphthalen-2-yl]methylamino]-[2-[5,6,7-trifluoro-1-(5,6,7-trifluoro-3-quinolin-2-ylindol-1-yl)indol-3-yl]quinolin-5-yl]methanol
SMILESOC(NCc1ccc2cc(-c3n[nH]c4ccccc34)ccc2c1)c1cccc2nc(-c3cn(-n4cc(-c5ccc6ccccc6n5)c5cc(F)c(F)c(F)c54)c4c(F)c(F)c(F)cc34)ccc12
InChIInChI=1S/C53H31F6N7O/c54-39-22-35-37(43-18-16-28-6-1-3-9-41(28)61-43)25-65(51(35)48(58)46(39)56)66-26-38(36-23-40(55)47(57)49(59)52(36)66)44-19-17-32-33(8-5-11-42(32)62-44)53(67)60-24-27-12-13-30-21-31(15-14-29(30)20-27)50-34-7-2-4-10-45(34)63-64-50/h1-23,25-26,53,60,67H,24H2,(H,63,64)
InChIKeyFPAQSQYVJNJCQQ-UHFFFAOYSA-N
XLogP12.65
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.87
LogP ≤ 512.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[6-(1H-indazol-3-yl)naphthalen-2-yl]methylamino]-[2-[5,6,7-trifluoro-1-(5,6,7-trifluoro-3-quinolin-2-ylindol-1-yl)indol-3-yl]quinolin-5-yl]methanol?
The IUPAC name of [[6-(1H-indazol-3-yl)naphthalen-2-yl]methylamino]-[2-[5,6,7-trifluoro-1-(5,6,7-trifluoro-3-quinolin-2-ylindol-1-yl)indol-3-yl]quinolin-5-yl]methanol (CID 126544044) is [[6-(1H-indazol-3-yl)naphthalen-2-yl]methylamino]-[2-[5,6,7-trifluoro-1-(5,6,7-trifluoro-3-quinolin-2-ylindol-1-yl)indol-3-yl]quinolin-5-yl]methanol.
What is the SMILES notation for [[6-(1H-indazol-3-yl)naphthalen-2-yl]methylamino]-[2-[5,6,7-trifluoro-1-(5,6,7-trifluoro-3-quinolin-2-ylindol-1-yl)indol-3-yl]quinolin-5-yl]methanol?
The canonical SMILES for [[6-(1H-indazol-3-yl)naphthalen-2-yl]methylamino]-[2-[5,6,7-trifluoro-1-(5,6,7-trifluoro-3-quinolin-2-ylindol-1-yl)indol-3-yl]quinolin-5-yl]methanol is OC(NCc1ccc2cc(-c3n[nH]c4ccccc34)ccc2c1)c1cccc2nc(-c3cn(-n4cc(-c5ccc6ccccc6n5)c5cc(F)c(F)c(F)c54)c4c(F)c(F)c(F)cc34)ccc12.
What is the InChIKey of [[6-(1H-indazol-3-yl)naphthalen-2-yl]methylamino]-[2-[5,6,7-trifluoro-1-(5,6,7-trifluoro-3-quinolin-2-ylindol-1-yl)indol-3-yl]quinolin-5-yl]methanol?
The InChIKey is FPAQSQYVJNJCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31F6N7O/c54-39-22-35-37(43-18-16-28-6-1-3-9-41(28)61-43)25-65(51(35)48(58)46(39)56)66-26-38(36-23-40(55)47(57)49(59)52(36)66)44-19-17-32-33(8-5-11-42(32)62-44)53(67)60-24-27-12-13-30-21-31(15-14-29(30)20-27)50-34-7-2-4-10-45(34)63-64-50/h1-23,25-26,53,60,67H,24H2,(H,63,64).
What are the key properties of [[6-(1H-indazol-3-yl)naphthalen-2-yl]methylamino]-[2-[5,6,7-trifluoro-1-(5,6,7-trifluoro-3-quinolin-2-ylindol-1-yl)indol-3-yl]quinolin-5-yl]methanol?
[[6-(1H-indazol-3-yl)naphthalen-2-yl]methylamino]-[2-[5,6,7-trifluoro-1-(5,6,7-trifluoro-3-quinolin-2-ylindol-1-yl)indol-3-yl]quinolin-5-yl]methanol has a molecular weight of 895.87 g/mol, XLogP of 12.65, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-(1H-indazol-3-yl)naphthalen-2-yl]methylamino]-[2-[5,6,7-trifluoro-1-(5,6,7-trifluoro-3-quinolin-2-ylindol-1-yl)indol-3-yl]quinolin-5-yl]methanol is sourced from PubChem (CID 126544044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).