(1E,3E)-N-ethenyl-2-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-4-methyl-5-pyrrolidin-1-ylpenta-1,3-dien-1-amine

C33H33FN6 — CID 137033334

IUPAC(1E,3E)-N-ethenyl-2-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-4-methyl-5-pyrrolidin-1-ylpenta-1,3-dien-1-amine
SMILESC=CN/C=C(\C=C(/C)CN1CCCC1)c1cc2c(-c3cc4c(-c5cccc(F)c5)cncc4[nH]3)n[nH]c2cc1C
InChIInChI=1S/C33H33FN6/c1-4-35-17-24(12-21(2)20-40-10-5-6-11-40)26-15-28-30(13-22(26)3)38-39-33(28)31-16-27-29(18-36-19-32(27)37-31)23-8-7-9-25(34)14-23/h4,7-9,12-19,35,37H,1,5-6,10-11,20H2,2-3H3,(H,38,39)/b21-12+,24-17+
InChIKeyGTMYKWZJQYDCOF-DWFJQGMYSA-N
MW532.67 g/mol
LogP7.34
Rot. Bonds8

About (1E,3E)-N-ethenyl-2-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-4-methyl-5-pyrrolidin-1-ylpenta-1,3-dien-1-amine

(1E,3E)-N-ethenyl-2-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-4-methyl-5-pyrrolidin-1-ylpenta-1,3-dien-1-amine (PubChem CID 137033334) has the molecular formula C33H33FN6 and a molecular weight of 532.67 g/mol. Its IUPAC name is (1E,3E)-N-ethenyl-2-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-4-methyl-5-pyrrolidin-1-ylpenta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E,3E)-N-ethenyl-2-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-4-methyl-5-pyrrolidin-1-ylpenta-1,3-dien-1-amine
PubChem CID137033334
Molecular FormulaC33H33FN6
Molecular Weight532.67 g/mol
Exact Mass532.28
IUPAC Name(1E,3E)-N-ethenyl-2-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-4-methyl-5-pyrrolidin-1-ylpenta-1,3-dien-1-amine
SMILESC=CN/C=C(\C=C(/C)CN1CCCC1)c1cc2c(-c3cc4c(-c5cccc(F)c5)cncc4[nH]3)n[nH]c2cc1C
InChIInChI=1S/C33H33FN6/c1-4-35-17-24(12-21(2)20-40-10-5-6-11-40)26-15-28-30(13-22(26)3)38-39-33(28)31-16-27-29(18-36-19-32(27)37-31)23-8-7-9-25(34)14-23/h4,7-9,12-19,35,37H,1,5-6,10-11,20H2,2-3H3,(H,38,39)/b21-12+,24-17+
InChIKeyGTMYKWZJQYDCOF-DWFJQGMYSA-N
XLogP7.34
TPSA72.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1E,3E)-N-ethenyl-2-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-4-methyl-5-pyrrolidin-1-ylpenta-1,3-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-N-ethenyl-2-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-4-methyl-5-pyrrolidin-1-ylpenta-1,3-dien-1-amine?
The IUPAC name of (1E,3E)-N-ethenyl-2-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-4-methyl-5-pyrrolidin-1-ylpenta-1,3-dien-1-amine (CID 137033334) is (1E,3E)-N-ethenyl-2-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-4-methyl-5-pyrrolidin-1-ylpenta-1,3-dien-1-amine.
What is the SMILES notation for (1E,3E)-N-ethenyl-2-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-4-methyl-5-pyrrolidin-1-ylpenta-1,3-dien-1-amine?
The canonical SMILES for (1E,3E)-N-ethenyl-2-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-4-methyl-5-pyrrolidin-1-ylpenta-1,3-dien-1-amine is C=CN/C=C(\C=C(/C)CN1CCCC1)c1cc2c(-c3cc4c(-c5cccc(F)c5)cncc4[nH]3)n[nH]c2cc1C.
What is the InChIKey of (1E,3E)-N-ethenyl-2-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-4-methyl-5-pyrrolidin-1-ylpenta-1,3-dien-1-amine?
The InChIKey is GTMYKWZJQYDCOF-DWFJQGMYSA-N. The full InChI is InChI=1S/C33H33FN6/c1-4-35-17-24(12-21(2)20-40-10-5-6-11-40)26-15-28-30(13-22(26)3)38-39-33(28)31-16-27-29(18-36-19-32(27)37-31)23-8-7-9-25(34)14-23/h4,7-9,12-19,35,37H,1,5-6,10-11,20H2,2-3H3,(H,38,39)/b21-12+,24-17+.
What are the key properties of (1E,3E)-N-ethenyl-2-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-4-methyl-5-pyrrolidin-1-ylpenta-1,3-dien-1-amine?
(1E,3E)-N-ethenyl-2-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-4-methyl-5-pyrrolidin-1-ylpenta-1,3-dien-1-amine has a molecular weight of 532.67 g/mol, XLogP of 7.34, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-N-ethenyl-2-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-6-methyl-1H-indazol-5-yl]-4-methyl-5-pyrrolidin-1-ylpenta-1,3-dien-1-amine is sourced from PubChem (CID 137033334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).