2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-1H-indazol-7-yl)-N-(1,3-thiazol-2-yl)acetamide

C49H46F2N12O5S — CID 177118057

IUPAC2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-1H-indazol-7-yl)-N-(1,3-thiazol-2-yl)acetamide
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6cc(F)cc8cn[nH]c68)C7)cc5)CC4)CC3)cc21
InChIInChI=1S/C49H46F2N12O5S/c1-58-40-23-30(4-7-35(40)45(57-58)62-14-10-41(64)54-49(62)68)29-8-12-59(13-9-29)27-42(65)61-17-15-60(16-18-61)34-5-2-28(3-6-34)31-21-36-38(39(51)22-31)26-63(47(36)67)44(46(66)55-48-52-11-19-69-48)37-24-33(50)20-32-25-53-56-43(32)37/h2-7,11,19-25,29,44H,8-10,12-18,26-27H2,1H3,(H,53,56)(H,52,55,66)(H,54,64,68)
InChIKeyNKDIPPDGGVIXEG-UHFFFAOYSA-N
MW953.05 g/mol
LogP6.16
Rot. Bonds10

About 2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-1H-indazol-7-yl)-N-(1,3-thiazol-2-yl)acetamide

2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-1H-indazol-7-yl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 177118057) has the molecular formula C49H46F2N12O5S and a molecular weight of 953.05 g/mol. Its IUPAC name is 2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-1H-indazol-7-yl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-1H-indazol-7-yl)-N-(1,3-thiazol-2-yl)acetamide
PubChem CID177118057
Molecular FormulaC49H46F2N12O5S
Molecular Weight953.05 g/mol
Exact Mass952.34
IUPAC Name2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-1H-indazol-7-yl)-N-(1,3-thiazol-2-yl)acetamide
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6cc(F)cc8cn[nH]c68)C7)cc5)CC4)CC3)cc21
InChIInChI=1S/C49H46F2N12O5S/c1-58-40-23-30(4-7-35(40)45(57-58)62-14-10-41(64)54-49(62)68)29-8-12-59(13-9-29)27-42(65)61-17-15-60(16-18-61)34-5-2-28(3-6-34)31-21-36-38(39(51)22-31)26-63(47(36)67)44(46(66)55-48-52-11-19-69-48)37-24-33(50)20-32-25-53-56-43(32)37/h2-7,11,19-25,29,44H,8-10,12-18,26-27H2,1H3,(H,53,56)(H,52,55,66)(H,54,64,68)
InChIKeyNKDIPPDGGVIXEG-UHFFFAOYSA-N
XLogP6.16
TPSA185.00 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.05
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-1H-indazol-7-yl)-N-(1,3-thiazol-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-1H-indazol-7-yl)-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-1H-indazol-7-yl)-N-(1,3-thiazol-2-yl)acetamide (CID 177118057) is 2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-1H-indazol-7-yl)-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-1H-indazol-7-yl)-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-1H-indazol-7-yl)-N-(1,3-thiazol-2-yl)acetamide is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6cc(F)cc8cn[nH]c68)C7)cc5)CC4)CC3)cc21.
What is the InChIKey of 2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-1H-indazol-7-yl)-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is NKDIPPDGGVIXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46F2N12O5S/c1-58-40-23-30(4-7-35(40)45(57-58)62-14-10-41(64)54-49(62)68)29-8-12-59(13-9-29)27-42(65)61-17-15-60(16-18-61)34-5-2-28(3-6-34)31-21-36-38(39(51)22-31)26-63(47(36)67)44(46(66)55-48-52-11-19-69-48)37-24-33(50)20-32-25-53-56-43(32)37/h2-7,11,19-25,29,44H,8-10,12-18,26-27H2,1H3,(H,53,56)(H,52,55,66)(H,54,64,68).
What are the key properties of 2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-1H-indazol-7-yl)-N-(1,3-thiazol-2-yl)acetamide?
2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-1H-indazol-7-yl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 953.05 g/mol, XLogP of 6.16, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-1H-indazol-7-yl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 177118057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).