1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-[(E)-2-(3-methoxyphenyl)ethenyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

C38H38F2N8O4 — CID 177170921

IUPAC1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-[(E)-2-(3-methoxyphenyl)ethenyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1cccc(/C=C/c2cc(C3=CCCN(C(=O)CCn4ccnn4)C3)c(F)c3[nH]c(C(=O)N4CCN(c5ncc(F)cc5OC)CC4)cc23)c1
InChIInChI=1S/C38H38F2N8O4/c1-51-29-7-3-5-25(19-29)8-9-26-20-30(27-6-4-12-47(24-27)34(49)10-13-48-14-11-42-44-48)35(40)36-31(26)22-32(43-36)38(50)46-17-15-45(16-18-46)37-33(52-2)21-28(39)23-41-37/h3,5-9,11,14,19-23,43H,4,10,12-13,15-18,24H2,1-2H3/b9-8+
InChIKeyICRNVTPKAWBURF-CMDGGOBGSA-N
MW708.77 g/mol
LogP5.29
Rot. Bonds10

About 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-[(E)-2-(3-methoxyphenyl)ethenyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-[(E)-2-(3-methoxyphenyl)ethenyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177170921) has the molecular formula C38H38F2N8O4 and a molecular weight of 708.77 g/mol. Its IUPAC name is 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-[(E)-2-(3-methoxyphenyl)ethenyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-[(E)-2-(3-methoxyphenyl)ethenyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID177170921
Molecular FormulaC38H38F2N8O4
Molecular Weight708.77 g/mol
Exact Mass708.30
IUPAC Name1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-[(E)-2-(3-methoxyphenyl)ethenyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1cccc(/C=C/c2cc(C3=CCCN(C(=O)CCn4ccnn4)C3)c(F)c3[nH]c(C(=O)N4CCN(c5ncc(F)cc5OC)CC4)cc23)c1
InChIInChI=1S/C38H38F2N8O4/c1-51-29-7-3-5-25(19-29)8-9-26-20-30(27-6-4-12-47(24-27)34(49)10-13-48-14-11-42-44-48)35(40)36-31(26)22-32(43-36)38(50)46-17-15-45(16-18-46)37-33(52-2)21-28(39)23-41-37/h3,5-9,11,14,19-23,43H,4,10,12-13,15-18,24H2,1-2H3/b9-8+
InChIKeyICRNVTPKAWBURF-CMDGGOBGSA-N
XLogP5.29
TPSA121.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.77
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-[(E)-2-(3-methoxyphenyl)ethenyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The IUPAC name of 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-[(E)-2-(3-methoxyphenyl)ethenyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177170921) is 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-[(E)-2-(3-methoxyphenyl)ethenyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-[(E)-2-(3-methoxyphenyl)ethenyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-[(E)-2-(3-methoxyphenyl)ethenyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is COc1cccc(/C=C/c2cc(C3=CCCN(C(=O)CCn4ccnn4)C3)c(F)c3[nH]c(C(=O)N4CCN(c5ncc(F)cc5OC)CC4)cc23)c1.
What is the InChIKey of 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-[(E)-2-(3-methoxyphenyl)ethenyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is ICRNVTPKAWBURF-CMDGGOBGSA-N. The full InChI is InChI=1S/C38H38F2N8O4/c1-51-29-7-3-5-25(19-29)8-9-26-20-30(27-6-4-12-47(24-27)34(49)10-13-48-14-11-42-44-48)35(40)36-31(26)22-32(43-36)38(50)46-17-15-45(16-18-46)37-33(52-2)21-28(39)23-41-37/h3,5-9,11,14,19-23,43H,4,10,12-13,15-18,24H2,1-2H3/b9-8+.
What are the key properties of 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-[(E)-2-(3-methoxyphenyl)ethenyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-[(E)-2-(3-methoxyphenyl)ethenyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 708.77 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-[(E)-2-(3-methoxyphenyl)ethenyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 177170921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).