1-[[5-[6-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol

C27H26FN9O — CID 137177822

IUPAC1-[[5-[6-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol
SMILESCCCCC(O)Nc1cncc(-c2cc3c(-c4nc5c(-n6cnc(C)c6)nccc5[nH]4)n[nH]c3cc2F)c1
InChIInChI=1S/C27H26FN9O/c1-3-4-5-23(38)32-17-8-16(11-29-12-17)18-9-19-22(10-20(18)28)35-36-24(19)26-33-21-6-7-30-27(25(21)34-26)37-13-15(2)31-14-37/h6-14,23,32,38H,3-5H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyBQJDKOMDZWUSSZ-UHFFFAOYSA-N
MW511.57 g/mol
LogP5.12
Rot. Bonds8

About 1-[[5-[6-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol

1-[[5-[6-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol (PubChem CID 137177822) has the molecular formula C27H26FN9O and a molecular weight of 511.57 g/mol. Its IUPAC name is 1-[[5-[6-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol.

Molecular Properties

Compound Name1-[[5-[6-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol
PubChem CID137177822
Molecular FormulaC27H26FN9O
Molecular Weight511.57 g/mol
Exact Mass511.22
IUPAC Name1-[[5-[6-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol
SMILESCCCCC(O)Nc1cncc(-c2cc3c(-c4nc5c(-n6cnc(C)c6)nccc5[nH]4)n[nH]c3cc2F)c1
InChIInChI=1S/C27H26FN9O/c1-3-4-5-23(38)32-17-8-16(11-29-12-17)18-9-19-22(10-20(18)28)35-36-24(19)26-33-21-6-7-30-27(25(21)34-26)37-13-15(2)31-14-37/h6-14,23,32,38H,3-5H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyBQJDKOMDZWUSSZ-UHFFFAOYSA-N
XLogP5.12
TPSA133.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.57
LogP ≤ 55.12
H-Bond Donors ≤ 54
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-[6-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol?
The IUPAC name of 1-[[5-[6-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol (CID 137177822) is 1-[[5-[6-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol.
What is the SMILES notation for 1-[[5-[6-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol?
The canonical SMILES for 1-[[5-[6-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol is CCCCC(O)Nc1cncc(-c2cc3c(-c4nc5c(-n6cnc(C)c6)nccc5[nH]4)n[nH]c3cc2F)c1.
What is the InChIKey of 1-[[5-[6-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol?
The InChIKey is BQJDKOMDZWUSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN9O/c1-3-4-5-23(38)32-17-8-16(11-29-12-17)18-9-19-22(10-20(18)28)35-36-24(19)26-33-21-6-7-30-27(25(21)34-26)37-13-15(2)31-14-37/h6-14,23,32,38H,3-5H2,1-2H3,(H,33,34)(H,35,36).
What are the key properties of 1-[[5-[6-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol?
1-[[5-[6-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol has a molecular weight of 511.57 g/mol, XLogP of 5.12, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[6-fluoro-3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol is sourced from PubChem (CID 137177822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).