1-[5-[7-fluoro-4-[3-[3-[7-fluoro-2-[4-(5-fluoro-2-pyridinyl)-1,4-diazepane-1-carbonyl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-4-methoxyphenyl]-2-methoxyphenyl]-2-(2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one — IUPAC name, SMILES, InChIKey & properties

Name: 1-[5-[7-fluoro-4-[3-[3-[7-fluoro-2-[4-(5-fluoro-2-pyridinyl)-1,4-diazepane-1-carbonyl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-4-methoxyphenyl]-2-methoxyphenyl]-2-(2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-[5-[7-fluoro-4-[3-[3-[7-fluoro-2-[4-(5-fluoro-2-pyridinyl)-1,4-diazepane-1-carbonyl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-4-methoxyphenyl]-2-methoxyphenyl]-2-(2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

1-[5-[7-fluoro-4-[3-[3-[7-fluoro-2-[4-(5-fluoro-2-pyridinyl)-1,4-diazepane-1-carbonyl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-4-methoxyphenyl]-2-methoxyphenyl]-2-(2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177172173) has the molecular formula C68H65F3N16O6 and a molecular weight of 1259.37 g/mol. Its IUPAC name is 1-[5-[7-fluoro-4-[3-[3-[7-fluoro-2-[4-(5-fluoro-2-pyridinyl)-1,4-diazepane-1-carbonyl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-4-methoxyphenyl]-2-methoxyphenyl]-2-(2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name	1-[5-[7-fluoro-4-[3-[3-[7-fluoro-2-[4-(5-fluoro-2-pyridinyl)-1,4-diazepane-1-carbonyl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-4-methoxyphenyl]-2-methoxyphenyl]-2-(2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID	177172173
Molecular Formula	C68H65F3N16O6
Molecular Weight	1259.37 g/mol
Exact Mass	1258.52
IUPAC Name	1-[5-[7-fluoro-4-[3-[3-[7-fluoro-2-[4-(5-fluoro-2-pyridinyl)-1,4-diazepane-1-carbonyl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-4-methoxyphenyl]-2-methoxyphenyl]-2-(2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILES	COc1ccc(-c2cccc(-c3cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c4[nH]c(C(=O)N5CCc6n[nH]cc6C5)cc34)c2OC)cc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCCN(c4ccc(F)cn4)CC3)cc12
InChI	InChI=1S/C68H65F3N16O6/c1-92-58-13-11-41(31-52(58)51-33-49(43-8-5-21-84(39-43)61(89)17-26-87-28-19-74-80-87)63(71)65-54(51)35-56(76-65)67(90)82-23-6-22-81(29-30-82)59-14-12-45(69)37-72-59)46-9-3-10-47(66(46)93-2)50-32-48(42-7-4-20-83(38-42)60(88)16-25-86-27-18-73-79-86)62(70)64-53(50)34-57(77-64)68(91)85-24-15-55-44(40-85)36-75-78-55/h3,7-14,18-19,27-28,31-37,76-77H,4-6,15-17,20-26,29-30,38-40H2,1-2H3,(H,75,78)
InChIKey	WIBCEDRHEHDDPR-UHFFFAOYSA-N
XLogP	9.35
TPSA	237.51 Å²
H-Bond Donors	3
H-Bond Acceptors	15
Rotatable Bonds	16
Heavy Atoms	93
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1259.37
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Analyze 1-[5-[7-fluoro-4-[3-[3-[7-fluoro-2-[4-(5-fluoro-2-pyridinyl)-1,4-diazepane-1-carbonyl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-4-methoxyphenyl]-2-methoxyphenyl]-2-(2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-fluoro-4-[3-[3-[7-fluoro-2-[4-(5-fluoro-2-pyridinyl)-1,4-diazepane-1-carbonyl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-4-methoxyphenyl]-2-methoxyphenyl]-2-(2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl)-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-4-[3-[3-[7-fluoro-2-[4-(5-fluoro-2-pyridinyl)-1,4-diazepane-1-carbonyl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-4-methoxyphenyl]-2-methoxyphenyl]-2-(2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177172173) is 1-[5-[7-fluoro-4-[3-[3-[7-fluoro-2-[4-(5-fluoro-2-pyridinyl)-1,4-diazepane-1-carbonyl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-4-methoxyphenyl]-2-methoxyphenyl]-2-(2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl)-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-4-[3-[3-[7-fluoro-2-[4-(5-fluoro-2-pyridinyl)-1,4-diazepane-1-carbonyl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-4-methoxyphenyl]-2-methoxyphenyl]-2-(2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl)-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-4-[3-[3-[7-fluoro-2-[4-(5-fluoro-2-pyridinyl)-1,4-diazepane-1-carbonyl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-4-methoxyphenyl]-2-methoxyphenyl]-2-(2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is COc1ccc(-c2cccc(-c3cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c4[nH]c(C(=O)N5CCc6n[nH]cc6C5)cc34)c2OC)cc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCCN(c4ccc(F)cn4)CC3)cc12.

What is the InChIKey of 1-[5-[7-fluoro-4-[3-[3-[7-fluoro-2-[4-(5-fluoro-2-pyridinyl)-1,4-diazepane-1-carbonyl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-4-methoxyphenyl]-2-methoxyphenyl]-2-(2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

The InChIKey is WIBCEDRHEHDDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H65F3N16O6/c1-92-58-13-11-41(31-52(58)51-33-49(43-8-5-21-84(39-43)61(89)17-26-87-28-19-74-80-87)63(71)65-54(51)35-56(76-65)67(90)82-23-6-22-81(29-30-82)59-14-12-45(69)37-72-59)46-9-3-10-47(66(46)93-2)50-32-48(42-7-4-20-83(38-42)60(88)16-25-86-27-18-73-79-86)62(70)64-53(50)34-57(77-64)68(91)85-24-15-55-44(40-85)36-75-78-55/h3,7-14,18-19,27-28,31-37,76-77H,4-6,15-17,20-26,29-30,38-40H2,1-2H3,(H,75,78).

What are the key properties of 1-[5-[7-fluoro-4-[3-[3-[7-fluoro-2-[4-(5-fluoro-2-pyridinyl)-1,4-diazepane-1-carbonyl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-4-methoxyphenyl]-2-methoxyphenyl]-2-(2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

Where does this data come from?

All data for 1-[5-[7-fluoro-4-[3-[3-[7-fluoro-2-[4-(5-fluoro-2-pyridinyl)-1,4-diazepane-1-carbonyl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-4-methoxyphenyl]-2-methoxyphenyl]-2-(2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 177172173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).