(3R,4R)-N-[3-[6-[4-[[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxymethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide

C53H64FN9O7 — CID 139534101

About (3R,4R)-N-[3-[6-[4-[[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxymethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide

(3R,4R)-N-[3-[6-[4-[[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxymethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide (PubChem CID 139534101) has the molecular formula C53H64FN9O7 and a molecular weight of 958.15 g/mol. Its IUPAC name is (3R,4R)-N-[3-[6-[4-[[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxymethyl]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,4R)-N-[3-[6-[4-[[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxymethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide
• PubChem CID: 139534101
• Molecular Formula: C53H64FN9O7
• Molecular Weight: 958.15 g/mol
• Exact Mass: 957.49
• IUPAC Name: (3R,4R)-N-[3-[6-[4-[[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxymethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide
• SMILES: COc1ccc(C(=O)N2CCC(CCN3CCC(OCc4ccc(-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/C53H64FN9O7/c1-32(2)23-38-28-62(29-46(38)64)52(67)58-43-26-39(54)25-41(33(43)3)49-42-27-44(57-50(42)56-31-55-49)36-7-5-35(6-8-36)30-70-40-14-18-60(19-15-40)17-11-34-12-20-61(21-13-34)51(66)37-9-10-47(69-4)45(24-37)63-22-16-48(65)59-53(63)68/h5-10,24-27,31-32,34,38,40,46,64H,11-23,28-30H2,1-4H3,(H,58,67)(H,55,56,57)(H,59,65,68)/t38-,46+/m1/s1
• InChIKey: XZXHAEAPEXNRCQ-IMISZUIDSA-N
• XLogP: 7.99
• TPSA: 185.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.15
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[3-[6-[4-[[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxymethyl]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,4R)-N-[3-[6-[4-[[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxymethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide (CID 139534101) is (3R,4R)-N-[3-[6-[4-[[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxymethyl]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,4R)-N-[3-[6-[4-[[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxymethyl]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,4R)-N-[3-[6-[4-[[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxymethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide is COc1ccc(C(=O)N2CCC(CCN3CCC(OCc4ccc(-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,4R)-N-[3-[6-[4-[[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxymethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide?

The InChIKey is XZXHAEAPEXNRCQ-IMISZUIDSA-N. The full InChI is InChI=1S/C53H64FN9O7/c1-32(2)23-38-28-62(29-46(38)64)52(67)58-43-26-39(54)25-41(33(43)3)49-42-27-44(57-50(42)56-31-55-49)36-7-5-35(6-8-36)30-70-40-14-18-60(19-15-40)17-11-34-12-20-61(21-13-34)51(66)37-9-10-47(69-4)45(24-37)63-22-16-48(65)59-53(63)68/h5-10,24-27,31-32,34,38,40,46,64H,11-23,28-30H2,1-4H3,(H,58,67)(H,55,56,57)(H,59,65,68)/t38-,46+/m1/s1.

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

(3R,4R)-N-[3-[6-[4-[[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxymethyl]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 958.15 g/mol, XLogP of 7.99, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-N-[3-[6-[4-[[1-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxymethyl]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 139534101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).