(3R,4S)-N-[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-ethoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide

C52H62FN9O6 — CID 139534108

About (3R,4S)-N-[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-ethoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide

(3R,4S)-N-[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-ethoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide (PubChem CID 139534108) has the molecular formula C52H62FN9O6 and a molecular weight of 928.12 g/mol. Its IUPAC name is (3R,4S)-N-[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-ethoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-N-[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-ethoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide
• PubChem CID: 139534108
• Molecular Formula: C52H62FN9O6
• Molecular Weight: 928.12 g/mol
• Exact Mass: 927.48
• IUPAC Name: (3R,4S)-N-[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-ethoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide
• SMILES: CCOc1ccc(C(=O)N2CCC3(CCN(CCc4ccc(-c5cc6c(-c7cc(F)cc(NC(=O)N8C[C@H](CC(C)C)[C@@H](O)C8)c7C)ncnc6[nH]5)cc4)CC3)CC2)cc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C52H62FN9O6/c1-5-68-45-11-10-36(25-43(45)62-19-13-46(64)58-51(62)67)49(65)60-22-16-52(17-23-60)14-20-59(21-15-52)18-12-34-6-8-35(9-7-34)42-28-40-47(54-31-55-48(40)56-42)39-26-38(53)27-41(33(39)4)57-50(66)61-29-37(24-32(2)3)44(63)30-61/h6-11,25-28,31-32,37,44,63H,5,12-24,29-30H2,1-4H3,(H,57,66)(H,54,55,56)(H,58,64,67)/t37-,44-/m0/s1
• InChIKey: VWUAOGVAUKGJRK-YMOZBSFNSA-N
• XLogP: 8.02
• TPSA: 176.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.12
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-ethoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide?

The IUPAC name of (3R,4S)-N-[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-ethoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide (CID 139534108) is (3R,4S)-N-[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-ethoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for (3R,4S)-N-[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-ethoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide?

The canonical SMILES for (3R,4S)-N-[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-ethoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide is CCOc1ccc(C(=O)N2CCC3(CCN(CCc4ccc(-c5cc6c(-c7cc(F)cc(NC(=O)N8C[C@H](CC(C)C)[C@@H](O)C8)c7C)ncnc6[nH]5)cc4)CC3)CC2)cc1N1CCC(=O)NC1=O.

What is the InChIKey of (3R,4S)-N-[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-ethoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide?

The InChIKey is VWUAOGVAUKGJRK-YMOZBSFNSA-N. The full InChI is InChI=1S/C52H62FN9O6/c1-5-68-45-11-10-36(25-43(45)62-19-13-46(64)58-51(62)67)49(65)60-22-16-52(17-23-60)14-20-59(21-15-52)18-12-34-6-8-35(9-7-34)42-28-40-47(54-31-55-48(40)56-42)39-26-38(53)27-41(33(39)4)57-50(66)61-29-37(24-32(2)3)44(63)30-61/h6-11,25-28,31-32,37,44,63H,5,12-24,29-30H2,1-4H3,(H,57,66)(H,54,55,56)(H,58,64,67)/t37-,44-/m0/s1.

What are the key properties of (3R,4S)-N-[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-ethoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide?

(3R,4S)-N-[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-ethoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide has a molecular weight of 928.12 g/mol, XLogP of 8.02, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-N-[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-ethoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 139534108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).