ethane;2-[[(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-yl]amino]-2-phenylethenone;3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine

C69H65F2N11O — CID 145245901

About ethane;2-[[(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-yl]amino]-2-phenylethenone;3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine

ethane;2-[[(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-yl]amino]-2-phenylethenone;3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine (PubChem CID 145245901) has the molecular formula C69H65F2N11O and a molecular weight of 1102.35 g/mol. Its IUPAC name is ethane;2-[[(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-yl]amino]-2-phenylethenone;3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: ethane;2-[[(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-yl]amino]-2-phenylethenone;3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 145245901
• Molecular Formula: C69H65F2N11O
• Molecular Weight: 1102.35 g/mol
• Exact Mass: 1101.53
• IUPAC Name: ethane;2-[[(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-yl]amino]-2-phenylethenone;3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine
• SMILES: C=C/C(=C\C(=C/C)C(=C)/C=c1/c(-c2cc3c(-c4ccc(F)cc4)cncc3[nH]2)n[nH]/c1=C/C)NC(=C=O)c1ccccc1.C=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(-c5ccc(F)cc5)cncc4[nH]3)n[nH]c2cn1)CN1CCCC1.CC
• InChI: InChI=1S/C36H30FN5O.C31H29FN6.C2H6/c1-5-24(18-28(6-2)39-35(22-43)26-11-9-8-10-12-26)23(4)17-30-32(7-3)41-42-36(30)33-19-29-31(20-38-21-34(29)40-33)25-13-15-27(37)16-14-25;1-3-20(19-38-11-5-6-12-38)13-21(4-2)27-15-25-30(18-34-27)36-37-31(25)28-14-24-26(16-33-17-29(24)35-28)22-7-9-23(32)10-8-22;1-2/h5-21,39-41H,2,4H2,1,3H3;3-4,7-10,13-18,35H,1,5-6,11-12,19H2,2H3,(H,36,37);1-2H3/b24-5+,28-18+,30-17+,32-7+;20-13+,21-4+
• InChIKey: OPVBVUQFZMYNRL-AUPNQFJOSA-N
• XLogP: 14.32
• TPSA: 159.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1102.35
LogP ≤ 5	14.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-yl]amino]-2-phenylethenone;3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine?

The IUPAC name of ethane;2-[[(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-yl]amino]-2-phenylethenone;3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine (CID 145245901) is ethane;2-[[(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-yl]amino]-2-phenylethenone;3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine.

What is the SMILES notation for ethane;2-[[(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-yl]amino]-2-phenylethenone;3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine?

The canonical SMILES for ethane;2-[[(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-yl]amino]-2-phenylethenone;3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine is C=C/C(=C\C(=C/C)C(=C)/C=c1/c(-c2cc3c(-c4ccc(F)cc4)cncc3[nH]2)n[nH]/c1=C/C)NC(=C=O)c1ccccc1.C=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(-c5ccc(F)cc5)cncc4[nH]3)n[nH]c2cn1)CN1CCCC1.CC.

What is the InChIKey of ethane;2-[[(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-yl]amino]-2-phenylethenone;3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine?

The InChIKey is OPVBVUQFZMYNRL-AUPNQFJOSA-N. The full InChI is InChI=1S/C36H30FN5O.C31H29FN6.C2H6/c1-5-24(18-28(6-2)39-35(22-43)26-11-9-8-10-12-26)23(4)17-30-32(7-3)41-42-36(30)33-19-29-31(20-38-21-34(29)40-33)25-13-15-27(37)16-14-25;1-3-20(19-38-11-5-6-12-38)13-21(4-2)27-15-25-30(18-34-27)36-37-31(25)28-14-24-26(16-33-17-29(24)35-28)22-7-9-23(32)10-8-22;1-2/h5-21,39-41H,2,4H2,1,3H3;3-4,7-10,13-18,35H,1,5-6,11-12,19H2,2H3,(H,36,37);1-2H3/b24-5+,28-18+,30-17+,32-7+;20-13+,21-4+;.

What are the key properties of ethane;2-[[(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-yl]amino]-2-phenylethenone;3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine?

ethane;2-[[(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-yl]amino]-2-phenylethenone;3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 1102.35 g/mol, XLogP of 14.32, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[[(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]hepta-1,3,5-trien-3-yl]amino]-2-phenylethenone;3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 145245901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).