N-[3-[6-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-ethoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide

C52H54F2N8O6 — CID 139534327

IUPACN-[3-[6-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-ethoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide
SMILESCCOc1ccc(C(=O)N2CCC3(CCN(Cc4ccc(-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/C52H54F2N8O6/c1-5-68-44-13-10-34(24-43(44)62-19-14-45(63)59-50(62)66)49(65)61-22-17-52(18-23-61)15-20-60(21-16-52)29-32-6-8-33(9-7-32)42-28-39-46(55-30-56-47(39)57-42)38-26-36(53)27-41(31(38)2)58-48(64)37-12-11-35(25-40(37)54)51(3,4)67/h6-13,24-28,30,67H,5,14-23,29H2,1-4H3,(H,58,64)(H,55,56,57)(H,59,63,66)
InChIKeyLSZQLPTWSXGNGA-UHFFFAOYSA-N
MW925.05 g/mol
LogP8.72
Rot. Bonds11

About N-[3-[6-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-ethoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide

N-[3-[6-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-ethoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide (PubChem CID 139534327) has the molecular formula C52H54F2N8O6 and a molecular weight of 925.05 g/mol. Its IUPAC name is N-[3-[6-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-ethoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-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-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-ethoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide
PubChem CID139534327
Molecular FormulaC52H54F2N8O6
Molecular Weight925.05 g/mol
Exact Mass924.41
IUPAC NameN-[3-[6-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-ethoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide
SMILESCCOc1ccc(C(=O)N2CCC3(CCN(Cc4ccc(-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/C52H54F2N8O6/c1-5-68-44-13-10-34(24-43(44)62-19-14-45(63)59-50(62)66)49(65)61-22-17-52(18-23-61)15-20-60(21-16-52)29-32-6-8-33(9-7-32)42-28-39-46(55-30-56-47(39)57-42)38-26-36(53)27-41(31(38)2)58-48(64)37-12-11-35(25-40(37)54)51(3,4)67/h6-13,24-28,30,67H,5,14-23,29H2,1-4H3,(H,58,64)(H,55,56,57)(H,59,63,66)
InChIKeyLSZQLPTWSXGNGA-UHFFFAOYSA-N
XLogP8.72
TPSA173.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.05
LogP ≤ 58.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[3-[6-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-ethoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-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-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-ethoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-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-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-ethoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide (CID 139534327) is N-[3-[6-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-ethoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-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-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-ethoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-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-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-ethoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide is CCOc1ccc(C(=O)N2CCC3(CCN(Cc4ccc(-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-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-ethoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide?
The InChIKey is LSZQLPTWSXGNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54F2N8O6/c1-5-68-44-13-10-34(24-43(44)62-19-14-45(63)59-50(62)66)49(65)61-22-17-52(18-23-61)15-20-60(21-16-52)29-32-6-8-33(9-7-32)42-28-39-46(55-30-56-47(39)57-42)38-26-36(53)27-41(31(38)2)58-48(64)37-12-11-35(25-40(37)54)51(3,4)67/h6-13,24-28,30,67H,5,14-23,29H2,1-4H3,(H,58,64)(H,55,56,57)(H,59,63,66).
What are the key properties of N-[3-[6-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-ethoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide?
N-[3-[6-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-ethoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-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 925.05 g/mol, XLogP of 8.72, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-ethoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]-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 139534327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).