2-[(2S,3S)-5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide

C53H59ClF3N9O7 — CID 178174631

About 2-[(2S,3S)-5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide

2-[(2S,3S)-5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (PubChem CID 178174631) has the molecular formula C53H59ClF3N9O7 and a molecular weight of 1026.56 g/mol. Its IUPAC name is 2-[(2S,3S)-5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide.

Molecular Properties

• Compound Name: 2-[(2S,3S)-5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
• PubChem CID: 178174631
• Molecular Formula: C53H59ClF3N9O7
• Molecular Weight: 1026.56 g/mol
• Exact Mass: 1025.42
• IUPAC Name: 2-[(2S,3S)-5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
• SMILES: C[C@H]1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCO)c2F)O[C@]1(CNC1CCC(C(=O)N2CCC(N3CCC(c4nc5c(cc4F)c(N4CCC(=O)NC4=O)nn5C)CC3)CC2)CC1)c1ccccc1
• InChI: InChI=1S/C53H59ClF3N9O7/c1-29-42-40(27-37(55)45(54)44(42)43-35(48(58)69)12-13-39(46(43)57)72-25-24-67)73-53(29,32-6-4-3-5-7-32)28-59-33-10-8-31(9-11-33)51(70)65-21-16-34(17-22-65)64-19-14-30(15-20-64)47-38(56)26-36-49(61-47)63(2)62-50(36)66-23-18-41(68)60-52(66)71/h3-7,12-13,26-27,29-31,33-34,59,67H,8-11,14-25,28H2,1-2H3,(H2,58,69)(H,60,68,71)/t29-,31?,33?,53-/m0/s1
• InChIKey: WAOWBBZVQQSQRJ-NGHSJODLSA-N
• XLogP: 7.03
• TPSA: 197.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.56
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?

The IUPAC name of 2-[(2S,3S)-5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide (CID 178174631) is 2-[(2S,3S)-5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide.

What is the SMILES notation for 2-[(2S,3S)-5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?

The canonical SMILES for 2-[(2S,3S)-5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is C[C@H]1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OCCO)c2F)O[C@]1(CNC1CCC(C(=O)N2CCC(N3CCC(c4nc5c(cc4F)c(N4CCC(=O)NC4=O)nn5C)CC3)CC2)CC1)c1ccccc1.

What is the InChIKey of 2-[(2S,3S)-5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?

The InChIKey is WAOWBBZVQQSQRJ-NGHSJODLSA-N. The full InChI is InChI=1S/C53H59ClF3N9O7/c1-29-42-40(27-37(55)45(54)44(42)43-35(48(58)69)12-13-39(46(43)57)72-25-24-67)73-53(29,32-6-4-3-5-7-32)28-59-33-10-8-31(9-11-33)51(70)65-21-16-34(17-22-65)64-19-14-30(15-20-64)47-38(56)26-36-49(61-47)63(2)62-50(36)66-23-18-41(68)60-52(66)71/h3-7,12-13,26-27,29-31,33-34,59,67H,8-11,14-25,28H2,1-2H3,(H2,58,69)(H,60,68,71)/t29-,31?,33?,53-/m0/s1.

What are the key properties of 2-[(2S,3S)-5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide?

2-[(2S,3S)-5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide has a molecular weight of 1026.56 g/mol, XLogP of 7.03, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S)-5-chloro-2-[[[4-[4-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylpyrazolo[3,4-b]pyridin-6-yl]piperidin-1-yl]piperidine-1-carbonyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 178174631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).