(3R,4S)-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]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide

C52H62FN9O8 — CID 139534112

About (3R,4S)-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]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide

(3R,4S)-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]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide (PubChem CID 139534112) has the molecular formula C52H62FN9O8 and a molecular weight of 960.12 g/mol. Its IUPAC name is (3R,4S)-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]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-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]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide
• PubChem CID: 139534112
• Molecular Formula: C52H62FN9O8
• Molecular Weight: 960.12 g/mol
• Exact Mass: 959.47
• IUPAC Name: (3R,4S)-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]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide
• SMILES: COc1ccc(C(=O)N2CCC(OCCN3CCC(Oc4ccc(-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/C52H62FN9O8/c1-31(2)23-35-28-61(29-45(35)63)51(66)57-42-26-36(53)25-40(32(42)3)48-41-27-43(56-49(41)55-30-54-48)33-5-8-38(9-6-33)70-39-11-16-59(17-12-39)21-22-69-37-13-18-60(19-14-37)50(65)34-7-10-46(68-4)44(24-34)62-20-15-47(64)58-52(62)67/h5-10,24-27,30-31,35,37,39,45,63H,11-23,28-29H2,1-4H3,(H,57,66)(H,54,55,56)(H,58,64,67)/t35-,45-/m0/s1
• InChIKey: AZFRLAQEFUAHPW-UTAREIRGSA-N
• XLogP: 7.23
• TPSA: 194.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.12
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-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]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide?

The IUPAC name of (3R,4S)-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]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide (CID 139534112) is (3R,4S)-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]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for (3R,4S)-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]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide?

The canonical SMILES for (3R,4S)-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]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide is COc1ccc(C(=O)N2CCC(OCCN3CCC(Oc4ccc(-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-[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]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide?

The InChIKey is AZFRLAQEFUAHPW-UTAREIRGSA-N. The full InChI is InChI=1S/C52H62FN9O8/c1-31(2)23-35-28-61(29-45(35)63)51(66)57-42-26-36(53)25-40(32(42)3)48-41-27-43(56-49(41)55-30-54-48)33-5-8-38(9-6-33)70-39-11-16-59(17-12-39)21-22-69-37-13-18-60(19-14-37)50(65)34-7-10-46(68-4)44(24-34)62-20-15-47(64)58-52(62)67/h5-10,24-27,30-31,35,37,39,45,63H,11-23,28-29H2,1-4H3,(H,57,66)(H,54,55,56)(H,58,64,67)/t35-,45-/m0/s1.

What are the key properties of (3R,4S)-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]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide?

(3R,4S)-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]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide has a molecular weight of 960.12 g/mol, XLogP of 7.23, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-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]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 139534112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).