1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol

C37H39FN6O2 — CID 137308961

IUPAC1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol
SMILESCC(C)CC(O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C37H39FN6O2/c1-23(2)14-36(45)40-28-16-26(21-39-22-28)24-8-9-34-32(18-24)37(43-42-34)35-20-31-30(6-5-7-33(31)41-35)25-15-27(38)19-29(17-25)46-13-12-44-10-3-4-11-44/h5-9,15-23,36,40-41,45H,3-4,10-14H2,1-2H3,(H,42,43)
InChIKeyGXHMZNPUDJRETJ-UHFFFAOYSA-N
MW618.76 g/mol
LogP7.83
Rot. Bonds11

About 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol

1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol (PubChem CID 137308961) has the molecular formula C37H39FN6O2 and a molecular weight of 618.76 g/mol. Its IUPAC name is 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol
PubChem CID137308961
Molecular FormulaC37H39FN6O2
Molecular Weight618.76 g/mol
Exact Mass618.31
IUPAC Name1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol
SMILESCC(C)CC(O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C37H39FN6O2/c1-23(2)14-36(45)40-28-16-26(21-39-22-28)24-8-9-34-32(18-24)37(43-42-34)35-20-31-30(6-5-7-33(31)41-35)25-15-27(38)19-29(17-25)46-13-12-44-10-3-4-11-44/h5-9,15-23,36,40-41,45H,3-4,10-14H2,1-2H3,(H,42,43)
InChIKeyGXHMZNPUDJRETJ-UHFFFAOYSA-N
XLogP7.83
TPSA102.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.76
LogP ≤ 57.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

A-443654
CID 10172943
5-{5-[(2S)-2-amino-3-(5-fluoro-2-methylphenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731499
5-{5-[(2S)-2-amino-3-(4-fluoro-2-methylphenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731662
5-{5-[(2S)-2-amino-3-[3-(piperidin-4-ylmethoxy)phenyl]propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731663
5-{5-[(2S)-2-amino-3-{3-[(1-methylpiperidin-4-yl)methoxy]phenyl}propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731664
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-(trifluoromethyl)-1H-indazole
CID 23647432
(S)-1-(5-(3-ethyl-1H-indazol-5-yl)pyridin-3-yloxy)-3-(1H-indol-3-yl)propan-2-amine
CID 10150925
(S)-1-(1H-indol-3-yl)-3-(5-(3-phenyl-1H-indazol-5-yl)pyridin-3-yloxy)propan-2-amine
CID 10217131
(S)-3-(5-(2-amino-3-phenylpropoxy)-3-(3-methyl-1H-indazol-5-yl)pyridin-2-yl)phenol
CID 11518055
(S)-1-(5-(3-methyl-1H-indazol-5-yl)-6-(1H-pyrrol-2-yl)pyridin-3-yloxy)-3-phenylpropan-2-amine
CID 11611566
(S)-1-(5-(3-(1H-pyrrol-2-yl)-1H-indazol-5-yl)pyridin-3-yloxy)-3-(1H-indol-3-yl)propan-2-amine
CID 135443345
2-(5-((S)-2-amino-3-phenylpropoxy)-3-(3-methyl-1H-indazol-5-yl)pyridin-2-yl)-4-fluorophenol
CID 135971439

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol?
The IUPAC name of 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol (CID 137308961) is 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol?
The canonical SMILES for 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol is CC(C)CC(O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c3c2)c1.
What is the InChIKey of 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol?
The InChIKey is GXHMZNPUDJRETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN6O2/c1-23(2)14-36(45)40-28-16-26(21-39-22-28)24-8-9-34-32(18-24)37(43-42-34)35-20-31-30(6-5-7-33(31)41-35)25-15-27(38)19-29(17-25)46-13-12-44-10-3-4-11-44/h5-9,15-23,36,40-41,45H,3-4,10-14H2,1-2H3,(H,42,43).
What are the key properties of 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol?
1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol has a molecular weight of 618.76 g/mol, XLogP of 7.83, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 137308961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).