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

C52H63FN10O7 — CID 139534102

About (3R,4S)-N-[3-[6-[4-[[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]methyl]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-[[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide (PubChem CID 139534102) has the molecular formula C52H63FN10O7 and a molecular weight of 959.14 g/mol. Its IUPAC name is (3R,4S)-N-[3-[6-[4-[[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]methyl]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-[[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide
• PubChem CID: 139534102
• Molecular Formula: C52H63FN10O7
• Molecular Weight: 959.14 g/mol
• Exact Mass: 958.49
• IUPAC Name: (3R,4S)-N-[3-[6-[4-[[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]methyl]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(OCCN3CCN(Cc4ccc(-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/C52H63FN10O7/c1-32(2)23-37-29-62(30-45(37)64)51(67)57-42-26-38(53)25-40(33(42)3)48-41-27-43(56-49(41)55-31-54-48)35-7-5-34(6-8-35)28-60-19-17-59(18-20-60)21-22-70-39-11-14-61(15-12-39)50(66)36-9-10-46(69-4)44(24-36)63-16-13-47(65)58-52(63)68/h5-10,24-27,31-32,37,39,45,64H,11-23,28-30H2,1-4H3,(H,57,67)(H,54,55,56)(H,58,65,68)/t37-,45-/m0/s1
• InChIKey: FAFPLUDJCGAZAR-JJXMVLQZSA-N
• XLogP: 6.50
• TPSA: 188.80 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	959.14
LogP ≤ 5	6.50
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-[[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]methyl]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-[[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide (CID 139534102) is (3R,4S)-N-[3-[6-[4-[[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]methyl]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-[[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]methyl]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-[[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]methyl]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(OCCN3CCN(Cc4ccc(-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-[[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide?

The InChIKey is FAFPLUDJCGAZAR-JJXMVLQZSA-N. The full InChI is InChI=1S/C52H63FN10O7/c1-32(2)23-37-29-62(30-45(37)64)51(67)57-42-26-38(53)25-40(33(42)3)48-41-27-43(56-49(41)55-31-54-48)35-7-5-34(6-8-35)28-60-19-17-59(18-20-60)21-22-70-39-11-14-61(15-12-39)50(66)36-9-10-46(69-4)44(24-36)63-16-13-47(65)58-52(63)68/h5-10,24-27,31-32,37,39,45,64H,11-23,28-30H2,1-4H3,(H,57,67)(H,54,55,56)(H,58,65,68)/t37-,45-/m0/s1.

What are the key properties of (3R,4S)-N-[3-[6-[4-[[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]methyl]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-[[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]methyl]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 959.14 g/mol, XLogP of 6.50, 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-[[4-[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]methyl]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 139534102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).