1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol

C34H38FN9O — CID 137284250

IUPAC1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol
SMILESCN(C)CCNc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(O)CC(C)(C)C)c6)cc45)nc23)c1
InChIInChI=1S/C34H38FN9O/c1-34(2,3)17-29(45)39-25-14-22(18-36-19-25)20-6-7-27-26(15-20)31(43-42-27)33-40-28-8-9-38-30(32(28)41-33)21-12-23(35)16-24(13-21)37-10-11-44(4)5/h6-9,12-16,18-19,29,37,39,45H,10-11,17H2,1-5H3,(H,40,41)(H,42,43)
InChIKeyWNLKJWGBFSATQR-UHFFFAOYSA-N
MW607.74 g/mol
LogP6.51
Rot. Bonds10

About 1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol

1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol (PubChem CID 137284250) has the molecular formula C34H38FN9O and a molecular weight of 607.74 g/mol. Its IUPAC name is 1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol
PubChem CID137284250
Molecular FormulaC34H38FN9O
Molecular Weight607.74 g/mol
Exact Mass607.32
IUPAC Name1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol
SMILESCN(C)CCNc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(O)CC(C)(C)C)c6)cc45)nc23)c1
InChIInChI=1S/C34H38FN9O/c1-34(2,3)17-29(45)39-25-14-22(18-36-19-25)20-6-7-27-26(15-20)31(43-42-27)33-40-28-8-9-38-30(32(28)41-33)21-12-23(35)16-24(13-21)37-10-11-44(4)5/h6-9,12-16,18-19,29,37,39,45H,10-11,17H2,1-5H3,(H,40,41)(H,42,43)
InChIKeyWNLKJWGBFSATQR-UHFFFAOYSA-N
XLogP6.51
TPSA130.67 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.74
LogP ≤ 56.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol?
The IUPAC name of 1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol (CID 137284250) is 1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol.
What is the SMILES notation for 1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol?
The canonical SMILES for 1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol is CN(C)CCNc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(O)CC(C)(C)C)c6)cc45)nc23)c1.
What is the InChIKey of 1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol?
The InChIKey is WNLKJWGBFSATQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN9O/c1-34(2,3)17-29(45)39-25-14-22(18-36-19-25)20-6-7-27-26(15-20)31(43-42-27)33-40-28-8-9-38-30(32(28)41-33)21-12-23(35)16-24(13-21)37-10-11-44(4)5/h6-9,12-16,18-19,29,37,39,45H,10-11,17H2,1-5H3,(H,40,41)(H,42,43).
What are the key properties of 1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol?
1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol has a molecular weight of 607.74 g/mol, XLogP of 6.51, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 137284250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).