N-[[5-[1-[1-[2-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

C71H62F2N12O2 — CID 137088523

IUPACN-[[5-[1-[1-[2-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
SMILESFc1cc(OCCN2CCC(n3nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c4cc(-c5cncc(CNCc6ccccc6)c5)ccc43)C2)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncnc6)cc45)cc23)c1
InChIInChI=1S/C71H62F2N12O2/c72-53-28-50(29-56(33-53)86-24-22-83-19-4-5-20-83)59-11-7-13-65-61(59)36-68(79-65)71-63-32-47(51-26-46(39-75-40-51)38-74-37-45-8-2-1-3-9-45)15-17-69(63)85(82-71)55-18-21-84(43-55)23-25-87-57-30-49(27-54(73)34-57)58-10-6-12-64-60(58)35-67(78-64)70-62-31-48(14-16-66(62)80-81-70)52-41-76-44-77-42-52/h1-3,6-17,26-36,39-42,44,55,74,78-79H,4-5,18-25,37-38,43H2,(H,80,81)
InChIKeySJTWZRISFYIGQK-UHFFFAOYSA-N
MW1153.35 g/mol
LogP14.43
Rot. Bonds19

About N-[[5-[1-[1-[2-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

N-[[5-[1-[1-[2-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (PubChem CID 137088523) has the molecular formula C71H62F2N12O2 and a molecular weight of 1153.35 g/mol. Its IUPAC name is N-[[5-[1-[1-[2-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[[5-[1-[1-[2-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
PubChem CID137088523
Molecular FormulaC71H62F2N12O2
Molecular Weight1153.35 g/mol
Exact Mass1152.51
IUPAC NameN-[[5-[1-[1-[2-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
SMILESFc1cc(OCCN2CCC(n3nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c4cc(-c5cncc(CNCc6ccccc6)c5)ccc43)C2)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncnc6)cc45)cc23)c1
InChIInChI=1S/C71H62F2N12O2/c72-53-28-50(29-56(33-53)86-24-22-83-19-4-5-20-83)59-11-7-13-65-61(59)36-68(79-65)71-63-32-47(51-26-46(39-75-40-51)38-74-37-45-8-2-1-3-9-45)15-17-69(63)85(82-71)55-18-21-84(43-55)23-25-87-57-30-49(27-54(73)34-57)58-10-6-12-64-60(58)35-67(78-64)70-62-31-48(14-16-66(62)80-81-70)52-41-76-44-77-42-52/h1-3,6-17,26-36,39-42,44,55,74,78-79H,4-5,18-25,37-38,43H2,(H,80,81)
InChIKeySJTWZRISFYIGQK-UHFFFAOYSA-N
XLogP14.43
TPSA153.72 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001153.35
LogP ≤ 514.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-[[5-[1-[1-[2-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[1-[1-[2-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The IUPAC name of N-[[5-[1-[1-[2-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (CID 137088523) is N-[[5-[1-[1-[2-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.
What is the SMILES notation for N-[[5-[1-[1-[2-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The canonical SMILES for N-[[5-[1-[1-[2-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is Fc1cc(OCCN2CCC(n3nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c4cc(-c5cncc(CNCc6ccccc6)c5)ccc43)C2)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncnc6)cc45)cc23)c1.
What is the InChIKey of N-[[5-[1-[1-[2-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The InChIKey is SJTWZRISFYIGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H62F2N12O2/c72-53-28-50(29-56(33-53)86-24-22-83-19-4-5-20-83)59-11-7-13-65-61(59)36-68(79-65)71-63-32-47(51-26-46(39-75-40-51)38-74-37-45-8-2-1-3-9-45)15-17-69(63)85(82-71)55-18-21-84(43-55)23-25-87-57-30-49(27-54(73)34-57)58-10-6-12-64-60(58)35-67(78-64)70-62-31-48(14-16-66(62)80-81-70)52-41-76-44-77-42-52/h1-3,6-17,26-36,39-42,44,55,74,78-79H,4-5,18-25,37-38,43H2,(H,80,81).
What are the key properties of N-[[5-[1-[1-[2-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
N-[[5-[1-[1-[2-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine has a molecular weight of 1153.35 g/mol, XLogP of 14.43, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[1-[1-[2-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 137088523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).