2-[3-[6-[4-[2-[3-[6-[2-[[2-[3-[5-fluoro-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]amino]propyl]-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]morpholin-2-yl]-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]-N-propan-2-ylacetamide

C75H66FN21O7 — CID 155227879

IUPAC2-[3-[6-[4-[2-[3-[6-[2-[[2-[3-[5-fluoro-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]amino]propyl]-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]morpholin-2-yl]-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c4)cc3)c3cc(C4CN(C(=O)COc5cccc(-c6nc(Nc7ccc8[nH]ncc8c7)c7cc(CC(C)NC(=O)COc8cccc(-c9nc(Nc%10ccc%11[nH]ncc%11c%10)c%10c(F)ccn%10n9)c8)cn7n6)c5)CCO4)cn3n2)c1
InChIInChI=1S/C75H66FN21O7/c1-43(2)81-66(98)40-102-57-10-4-7-47(29-57)71-87-74(83-54-15-13-46(14-16-54)53-35-77-78-36-53)64-32-52(38-97(64)93-71)65-39-94(23-24-101-65)68(100)42-104-59-12-6-8-48(31-59)70-86-73(84-55-17-19-61-50(27-55)33-79-89-61)63-26-45(37-96(63)92-70)25-44(3)82-67(99)41-103-58-11-5-9-49(30-58)72-88-75(69-60(76)21-22-95(69)91-72)85-56-18-20-62-51(28-56)34-80-90-62/h4-22,26-38,43-44,65H,23-25,39-42H2,1-3H3,(H,77,78)(H,79,89)(H,80,90)(H,81,98)(H,82,99)(H,83,87,93)(H,84,86,92)(H,85,88,91)
InChIKeyAMYWHMDFRYOJMM-UHFFFAOYSA-N
MW1392.49 g/mol
LogP11.34
Rot. Bonds24

About 2-[3-[6-[4-[2-[3-[6-[2-[[2-[3-[5-fluoro-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]amino]propyl]-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]morpholin-2-yl]-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]-N-propan-2-ylacetamide

2-[3-[6-[4-[2-[3-[6-[2-[[2-[3-[5-fluoro-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]amino]propyl]-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]morpholin-2-yl]-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]-N-propan-2-ylacetamide (PubChem CID 155227879) has the molecular formula C75H66FN21O7 and a molecular weight of 1392.49 g/mol. Its IUPAC name is 2-[3-[6-[4-[2-[3-[6-[2-[[2-[3-[5-fluoro-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]amino]propyl]-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]morpholin-2-yl]-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-[6-[4-[2-[3-[6-[2-[[2-[3-[5-fluoro-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]amino]propyl]-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]morpholin-2-yl]-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]-N-propan-2-ylacetamide
PubChem CID155227879
Molecular FormulaC75H66FN21O7
Molecular Weight1392.49 g/mol
Exact Mass1391.54
IUPAC Name2-[3-[6-[4-[2-[3-[6-[2-[[2-[3-[5-fluoro-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]amino]propyl]-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]morpholin-2-yl]-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c4)cc3)c3cc(C4CN(C(=O)COc5cccc(-c6nc(Nc7ccc8[nH]ncc8c7)c7cc(CC(C)NC(=O)COc8cccc(-c9nc(Nc%10ccc%11[nH]ncc%11c%10)c%10c(F)ccn%10n9)c8)cn7n6)c5)CCO4)cn3n2)c1
InChIInChI=1S/C75H66FN21O7/c1-43(2)81-66(98)40-102-57-10-4-7-47(29-57)71-87-74(83-54-15-13-46(14-16-54)53-35-77-78-36-53)64-32-52(38-97(64)93-71)65-39-94(23-24-101-65)68(100)42-104-59-12-6-8-48(31-59)70-86-73(84-55-17-19-61-50(27-55)33-79-89-61)63-26-45(37-96(63)92-70)25-44(3)82-67(99)41-103-58-11-5-9-49(30-58)72-88-75(69-60(76)21-22-95(69)91-72)85-56-18-20-62-51(28-56)34-80-90-62/h4-22,26-38,43-44,65H,23-25,39-42H2,1-3H3,(H,77,78)(H,79,89)(H,80,90)(H,81,98)(H,82,99)(H,83,87,93)(H,84,86,92)(H,85,88,91)
InChIKeyAMYWHMDFRYOJMM-UHFFFAOYSA-N
XLogP11.34
TPSA328.13 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001392.49
LogP ≤ 511.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Analyze 2-[3-[6-[4-[2-[3-[6-[2-[[2-[3-[5-fluoro-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]amino]propyl]-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]morpholin-2-yl]-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]-N-propan-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[4-[2-[3-[6-[2-[[2-[3-[5-fluoro-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]amino]propyl]-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]morpholin-2-yl]-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-[6-[4-[2-[3-[6-[2-[[2-[3-[5-fluoro-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]amino]propyl]-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]morpholin-2-yl]-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]-N-propan-2-ylacetamide (CID 155227879) is 2-[3-[6-[4-[2-[3-[6-[2-[[2-[3-[5-fluoro-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]amino]propyl]-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]morpholin-2-yl]-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-[6-[4-[2-[3-[6-[2-[[2-[3-[5-fluoro-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]amino]propyl]-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]morpholin-2-yl]-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-[6-[4-[2-[3-[6-[2-[[2-[3-[5-fluoro-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]amino]propyl]-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]morpholin-2-yl]-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]-N-propan-2-ylacetamide is CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c4)cc3)c3cc(C4CN(C(=O)COc5cccc(-c6nc(Nc7ccc8[nH]ncc8c7)c7cc(CC(C)NC(=O)COc8cccc(-c9nc(Nc%10ccc%11[nH]ncc%11c%10)c%10c(F)ccn%10n9)c8)cn7n6)c5)CCO4)cn3n2)c1.
What is the InChIKey of 2-[3-[6-[4-[2-[3-[6-[2-[[2-[3-[5-fluoro-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]amino]propyl]-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]morpholin-2-yl]-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The InChIKey is AMYWHMDFRYOJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H66FN21O7/c1-43(2)81-66(98)40-102-57-10-4-7-47(29-57)71-87-74(83-54-15-13-46(14-16-54)53-35-77-78-36-53)64-32-52(38-97(64)93-71)65-39-94(23-24-101-65)68(100)42-104-59-12-6-8-48(31-59)70-86-73(84-55-17-19-61-50(27-55)33-79-89-61)63-26-45(37-96(63)92-70)25-44(3)82-67(99)41-103-58-11-5-9-49(30-58)72-88-75(69-60(76)21-22-95(69)91-72)85-56-18-20-62-51(28-56)34-80-90-62/h4-22,26-38,43-44,65H,23-25,39-42H2,1-3H3,(H,77,78)(H,79,89)(H,80,90)(H,81,98)(H,82,99)(H,83,87,93)(H,84,86,92)(H,85,88,91).
What are the key properties of 2-[3-[6-[4-[2-[3-[6-[2-[[2-[3-[5-fluoro-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]amino]propyl]-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]morpholin-2-yl]-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]-N-propan-2-ylacetamide?
2-[3-[6-[4-[2-[3-[6-[2-[[2-[3-[5-fluoro-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]amino]propyl]-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]morpholin-2-yl]-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]-N-propan-2-ylacetamide has a molecular weight of 1392.49 g/mol, XLogP of 11.34, 24 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-[4-[2-[3-[6-[2-[[2-[3-[5-fluoro-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]amino]propyl]-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]morpholin-2-yl]-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 155227879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).