7-(5-fluorothiophen-2-yl)-2-[6-methyl-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine

C30H29FN6S — CID 166866346

IUPAC7-(5-fluorothiophen-2-yl)-2-[6-methyl-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine
SMILESC=C/C(=C\C(=C/C)c1cc2c(-c3nc4c(-c5ccc(F)s5)cncc4[nH]3)n[nH]c2cc1C)CN1CCCC1
InChIInChI=1S/C30H29FN6S/c1-4-19(17-37-10-6-7-11-37)13-20(5-2)21-14-22-24(12-18(21)3)35-36-29(22)30-33-25-16-32-15-23(28(25)34-30)26-8-9-27(31)38-26/h4-5,8-9,12-16H,1,6-7,10-11,17H2,2-3H3,(H,33,34)(H,35,36)/b19-13+,20-5+
InChIKeyZBKRREZPVULAEN-DSISULMXSA-N
MW524.67 g/mol
LogP7.29
Rot. Bonds7

About 7-(5-fluorothiophen-2-yl)-2-[6-methyl-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine

7-(5-fluorothiophen-2-yl)-2-[6-methyl-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine (PubChem CID 166866346) has the molecular formula C30H29FN6S and a molecular weight of 524.67 g/mol. Its IUPAC name is 7-(5-fluorothiophen-2-yl)-2-[6-methyl-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name7-(5-fluorothiophen-2-yl)-2-[6-methyl-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine
PubChem CID166866346
Molecular FormulaC30H29FN6S
Molecular Weight524.67 g/mol
Exact Mass524.22
IUPAC Name7-(5-fluorothiophen-2-yl)-2-[6-methyl-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine
SMILESC=C/C(=C\C(=C/C)c1cc2c(-c3nc4c(-c5ccc(F)s5)cncc4[nH]3)n[nH]c2cc1C)CN1CCCC1
InChIInChI=1S/C30H29FN6S/c1-4-19(17-37-10-6-7-11-37)13-20(5-2)21-14-22-24(12-18(21)3)35-36-29(22)30-33-25-16-32-15-23(28(25)34-30)26-8-9-27(31)38-26/h4-5,8-9,12-16H,1,6-7,10-11,17H2,2-3H3,(H,33,34)(H,35,36)/b19-13+,20-5+
InChIKeyZBKRREZPVULAEN-DSISULMXSA-N
XLogP7.29
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(5-fluorothiophen-2-yl)-2-[6-methyl-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine?
The IUPAC name of 7-(5-fluorothiophen-2-yl)-2-[6-methyl-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine (CID 166866346) is 7-(5-fluorothiophen-2-yl)-2-[6-methyl-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine.
What is the SMILES notation for 7-(5-fluorothiophen-2-yl)-2-[6-methyl-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine?
The canonical SMILES for 7-(5-fluorothiophen-2-yl)-2-[6-methyl-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine is C=C/C(=C\C(=C/C)c1cc2c(-c3nc4c(-c5ccc(F)s5)cncc4[nH]3)n[nH]c2cc1C)CN1CCCC1.
What is the InChIKey of 7-(5-fluorothiophen-2-yl)-2-[6-methyl-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine?
The InChIKey is ZBKRREZPVULAEN-DSISULMXSA-N. The full InChI is InChI=1S/C30H29FN6S/c1-4-19(17-37-10-6-7-11-37)13-20(5-2)21-14-22-24(12-18(21)3)35-36-29(22)30-33-25-16-32-15-23(28(25)34-30)26-8-9-27(31)38-26/h4-5,8-9,12-16H,1,6-7,10-11,17H2,2-3H3,(H,33,34)(H,35,36)/b19-13+,20-5+.
What are the key properties of 7-(5-fluorothiophen-2-yl)-2-[6-methyl-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine?
7-(5-fluorothiophen-2-yl)-2-[6-methyl-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine has a molecular weight of 524.67 g/mol, XLogP of 7.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-fluorothiophen-2-yl)-2-[6-methyl-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 166866346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).