N-[3-[6-[4-[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide

C53H56F2N8O8 — CID 139534498

IUPACN-[3-[6-[4-[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide
SMILESCOc1ccc(C(=O)N2CCC(OCCN3CCC(Oc4ccc(-c5cc6c(-c7cc(F)cc(NC(=O)c8ccc(C(C)(C)O)cc8F)c7C)ncnc6[nH]5)cc4)CC3)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C53H56F2N8O8/c1-31-40(27-35(54)28-43(31)59-50(65)39-11-8-34(26-42(39)55)53(2,3)68)48-41-29-44(58-49(41)57-30-56-48)32-5-9-37(10-6-32)71-38-13-18-61(19-14-38)23-24-70-36-15-20-62(21-16-36)51(66)33-7-12-46(69-4)45(25-33)63-22-17-47(64)60-52(63)67/h5-12,25-30,36,38,68H,13-24H2,1-4H3,(H,59,65)(H,56,57,58)(H,60,64,67)
InChIKeySLZJIQMLKRWOQT-UHFFFAOYSA-N
MW971.07 g/mol
LogP7.98
Rot. Bonds14

About N-[3-[6-[4-[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide

N-[3-[6-[4-[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide (PubChem CID 139534498) has the molecular formula C53H56F2N8O8 and a molecular weight of 971.07 g/mol. Its IUPAC name is N-[3-[6-[4-[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide.

Molecular Properties

Compound NameN-[3-[6-[4-[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide
PubChem CID139534498
Molecular FormulaC53H56F2N8O8
Molecular Weight971.07 g/mol
Exact Mass970.42
IUPAC NameN-[3-[6-[4-[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide
SMILESCOc1ccc(C(=O)N2CCC(OCCN3CCC(Oc4ccc(-c5cc6c(-c7cc(F)cc(NC(=O)c8ccc(C(C)(C)O)cc8F)c7C)ncnc6[nH]5)cc4)CC3)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C53H56F2N8O8/c1-31-40(27-35(54)28-43(31)59-50(65)39-11-8-34(26-42(39)55)53(2,3)68)48-41-29-44(58-49(41)57-30-56-48)32-5-9-37(10-6-32)71-38-13-18-61(19-14-38)23-24-70-36-15-20-62(21-16-36)51(66)33-7-12-46(69-4)45(25-33)63-22-17-47(64)60-52(63)67/h5-12,25-30,36,38,68H,13-24H2,1-4H3,(H,59,65)(H,56,57,58)(H,60,64,67)
InChIKeySLZJIQMLKRWOQT-UHFFFAOYSA-N
XLogP7.98
TPSA191.55 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.07
LogP ≤ 57.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-[3-[6-[4-[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[4-[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide?
The IUPAC name of N-[3-[6-[4-[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide (CID 139534498) is N-[3-[6-[4-[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide.
What is the SMILES notation for N-[3-[6-[4-[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide?
The canonical SMILES for N-[3-[6-[4-[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide is COc1ccc(C(=O)N2CCC(OCCN3CCC(Oc4ccc(-c5cc6c(-c7cc(F)cc(NC(=O)c8ccc(C(C)(C)O)cc8F)c7C)ncnc6[nH]5)cc4)CC3)CC2)cc1N1CCC(=O)NC1=O.
What is the InChIKey of N-[3-[6-[4-[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide?
The InChIKey is SLZJIQMLKRWOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H56F2N8O8/c1-31-40(27-35(54)28-43(31)59-50(65)39-11-8-34(26-42(39)55)53(2,3)68)48-41-29-44(58-49(41)57-30-56-48)32-5-9-37(10-6-32)71-38-13-18-61(19-14-38)23-24-70-36-15-20-62(21-16-36)51(66)33-7-12-46(69-4)45(25-33)63-22-17-47(64)60-52(63)67/h5-12,25-30,36,38,68H,13-24H2,1-4H3,(H,59,65)(H,56,57,58)(H,60,64,67).
What are the key properties of N-[3-[6-[4-[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide?
N-[3-[6-[4-[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide has a molecular weight of 971.07 g/mol, XLogP of 7.98, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[4-[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide is sourced from PubChem (CID 139534498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).