(3R)-3-[5'-[[(3S)-4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione

C56H64F2N10O5 — CID 177302390

About (3R)-3-[5'-[[(3S)-4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione

(3R)-3-[5'-[[(3S)-4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione (PubChem CID 177302390) has the molecular formula C56H64F2N10O5 and a molecular weight of 995.19 g/mol. Its IUPAC name is (3R)-3-[5'-[[(3S)-4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[5'-[[(3S)-4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione
• PubChem CID: 177302390
• Molecular Formula: C56H64F2N10O5
• Molecular Weight: 995.19 g/mol
• Exact Mass: 994.50
• IUPAC Name: (3R)-3-[5'-[[(3S)-4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione
• SMILES: CNc1cc(=O)n(-c2ccnc3c2cc([C@H](C)N2CC=C(c4c(C)cc(C(=O)N5CCC(CN6CCN(Cc7ccc8c(c7)C7(CC7)C(=O)N8[C@@H]7CCC(=O)NC7=O)C[C@@H]6C)CC5)cc4F)CC2)n3C)cc1F
• InChI: InChI=1S/C56H64F2N10O5/c1-33-24-39(26-42(57)51(33)38-13-20-64(21-14-38)35(3)48-27-40-45(10-17-60-52(40)62(48)5)67-32-43(58)44(59-4)28-50(67)70)54(72)65-18-11-36(12-19-65)31-66-23-22-63(29-34(66)2)30-37-6-7-46-41(25-37)56(15-16-56)55(73)68(46)47-8-9-49(69)61-53(47)71/h6-7,10,13,17,24-28,32,34-36,47,59H,8-9,11-12,14-16,18-23,29-31H2,1-5H3,(H,61,69,71)/t34-,35-,47+/m0/s1
• InChIKey: ISMVPIFQSWALBA-UHCWKGAFSA-N
• XLogP: 6.44
• TPSA: 148.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.19
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5'-[[(3S)-4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[5'-[[(3S)-4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione (CID 177302390) is (3R)-3-[5'-[[(3S)-4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[5'-[[(3S)-4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[5'-[[(3S)-4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione is CNc1cc(=O)n(-c2ccnc3c2cc([C@H](C)N2CC=C(c4c(C)cc(C(=O)N5CCC(CN6CCN(Cc7ccc8c(c7)C7(CC7)C(=O)N8[C@@H]7CCC(=O)NC7=O)C[C@@H]6C)CC5)cc4F)CC2)n3C)cc1F.

What is the InChIKey of (3R)-3-[5'-[[(3S)-4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione?

The InChIKey is ISMVPIFQSWALBA-UHCWKGAFSA-N. The full InChI is InChI=1S/C56H64F2N10O5/c1-33-24-39(26-42(57)51(33)38-13-20-64(21-14-38)35(3)48-27-40-45(10-17-60-52(40)62(48)5)67-32-43(58)44(59-4)28-50(67)70)54(72)65-18-11-36(12-19-65)31-66-23-22-63(29-34(66)2)30-37-6-7-46-41(25-37)56(15-16-56)55(73)68(46)47-8-9-49(69)61-53(47)71/h6-7,10,13,17,24-28,32,34-36,47,59H,8-9,11-12,14-16,18-23,29-31H2,1-5H3,(H,61,69,71)/t34-,35-,47+/m0/s1.

What are the key properties of (3R)-3-[5'-[[(3S)-4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione?

(3R)-3-[5'-[[(3S)-4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione has a molecular weight of 995.19 g/mol, XLogP of 6.44, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[5'-[[(3S)-4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]piperidine-2,6-dione is sourced from PubChem (CID 177302390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).