N-[5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3'-[4-[[5-[2-(2,4-difluorophenyl)pyrrol-1-yl]-2-oxospiro[1H-indole-3,1'-cyclopentane]-7-yl]amino]-1-methylpiperidin-2-yl]-2-oxospiro[1H-indole-3,1'-cyclopentane]-7-yl]-1-methylpiperidine-4-carboxamide

C56H57F4N9O3 — CID 135134569

About N-[5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3'-[4-[[5-[2-(2,4-difluorophenyl)pyrrol-1-yl]-2-oxospiro[1H-indole-3,1'-cyclopentane]-7-yl]amino]-1-methylpiperidin-2-yl]-2-oxospiro[1H-indole-3,1'-cyclopentane]-7-yl]-1-methylpiperidine-4-carboxamide

N-[5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3'-[4-[[5-[2-(2,4-difluorophenyl)pyrrol-1-yl]-2-oxospiro[1H-indole-3,1'-cyclopentane]-7-yl]amino]-1-methylpiperidin-2-yl]-2-oxospiro[1H-indole-3,1'-cyclopentane]-7-yl]-1-methylpiperidine-4-carboxamide (PubChem CID 135134569) has the molecular formula C56H57F4N9O3 and a molecular weight of 980.12 g/mol. Its IUPAC name is N-[5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3'-[4-[[5-[2-(2,4-difluorophenyl)pyrrol-1-yl]-2-oxospiro[1H-indole-3,1'-cyclopentane]-7-yl]amino]-1-methylpiperidin-2-yl]-2-oxospiro[1H-indole-3,1'-cyclopentane]-7-yl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3'-[4-[[5-[2-(2,4-difluorophenyl)pyrrol-1-yl]-2-oxospiro[1H-indole-3,1'-cyclopentane]-7-yl]amino]-1-methylpiperidin-2-yl]-2-oxospiro[1H-indole-3,1'-cyclopentane]-7-yl]-1-methylpiperidine-4-carboxamide
• PubChem CID: 135134569
• Molecular Formula: C56H57F4N9O3
• Molecular Weight: 980.12 g/mol
• Exact Mass: 979.45
• IUPAC Name: N-[5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3'-[4-[[5-[2-(2,4-difluorophenyl)pyrrol-1-yl]-2-oxospiro[1H-indole-3,1'-cyclopentane]-7-yl]amino]-1-methylpiperidin-2-yl]-2-oxospiro[1H-indole-3,1'-cyclopentane]-7-yl]-1-methylpiperidine-4-carboxamide
• SMILES: CN1CCC(C(=O)Nc2cc(-c3ccnn3-c3ccc(F)cc3F)cc3c2NC(=O)C32CCC(C3CC(Nc4cc(-n5cccc5-c5ccc(F)cc5F)cc5c4NC(=O)C54CCCC4)CCN3C)C2)CC1
• InChI: InChI=1S/C56H57F4N9O3/c1-66-21-13-32(14-22-66)52(70)63-44-25-34(46-12-19-61-69(46)48-10-8-36(58)27-43(48)60)24-40-50(44)65-54(72)56(40)18-11-33(31-56)49-28-37(15-23-67(49)2)62-45-30-38(29-41-51(45)64-53(71)55(41)16-3-4-17-55)68-20-5-6-47(68)39-9-7-35(57)26-42(39)59/h5-10,12,19-20,24-27,29-30,32-33,37,49,62H,3-4,11,13-18,21-23,28,31H2,1-2H3,(H,63,70)(H,64,71)(H,65,72)
• InChIKey: NAXYHJSATRQHBH-UHFFFAOYSA-N
• XLogP: 10.16
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.12
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3'-[4-[[5-[2-(2,4-difluorophenyl)pyrrol-1-yl]-2-oxospiro[1H-indole-3,1'-cyclopentane]-7-yl]amino]-1-methylpiperidin-2-yl]-2-oxospiro[1H-indole-3,1'-cyclopentane]-7-yl]-1-methylpiperidine-4-carboxamide?

The IUPAC name of N-[5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3'-[4-[[5-[2-(2,4-difluorophenyl)pyrrol-1-yl]-2-oxospiro[1H-indole-3,1'-cyclopentane]-7-yl]amino]-1-methylpiperidin-2-yl]-2-oxospiro[1H-indole-3,1'-cyclopentane]-7-yl]-1-methylpiperidine-4-carboxamide (CID 135134569) is N-[5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3'-[4-[[5-[2-(2,4-difluorophenyl)pyrrol-1-yl]-2-oxospiro[1H-indole-3,1'-cyclopentane]-7-yl]amino]-1-methylpiperidin-2-yl]-2-oxospiro[1H-indole-3,1'-cyclopentane]-7-yl]-1-methylpiperidine-4-carboxamide.

What is the SMILES notation for N-[5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3'-[4-[[5-[2-(2,4-difluorophenyl)pyrrol-1-yl]-2-oxospiro[1H-indole-3,1'-cyclopentane]-7-yl]amino]-1-methylpiperidin-2-yl]-2-oxospiro[1H-indole-3,1'-cyclopentane]-7-yl]-1-methylpiperidine-4-carboxamide?

The canonical SMILES for N-[5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3'-[4-[[5-[2-(2,4-difluorophenyl)pyrrol-1-yl]-2-oxospiro[1H-indole-3,1'-cyclopentane]-7-yl]amino]-1-methylpiperidin-2-yl]-2-oxospiro[1H-indole-3,1'-cyclopentane]-7-yl]-1-methylpiperidine-4-carboxamide is CN1CCC(C(=O)Nc2cc(-c3ccnn3-c3ccc(F)cc3F)cc3c2NC(=O)C32CCC(C3CC(Nc4cc(-n5cccc5-c5ccc(F)cc5F)cc5c4NC(=O)C54CCCC4)CCN3C)C2)CC1.

What is the InChIKey of N-[5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3'-[4-[[5-[2-(2,4-difluorophenyl)pyrrol-1-yl]-2-oxospiro[1H-indole-3,1'-cyclopentane]-7-yl]amino]-1-methylpiperidin-2-yl]-2-oxospiro[1H-indole-3,1'-cyclopentane]-7-yl]-1-methylpiperidine-4-carboxamide?

The InChIKey is NAXYHJSATRQHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H57F4N9O3/c1-66-21-13-32(14-22-66)52(70)63-44-25-34(46-12-19-61-69(46)48-10-8-36(58)27-43(48)60)24-40-50(44)65-54(72)56(40)18-11-33(31-56)49-28-37(15-23-67(49)2)62-45-30-38(29-41-51(45)64-53(71)55(41)16-3-4-17-55)68-20-5-6-47(68)39-9-7-35(57)26-42(39)59/h5-10,12,19-20,24-27,29-30,32-33,37,49,62H,3-4,11,13-18,21-23,28,31H2,1-2H3,(H,63,70)(H,64,71)(H,65,72).

What are the key properties of N-[5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3'-[4-[[5-[2-(2,4-difluorophenyl)pyrrol-1-yl]-2-oxospiro[1H-indole-3,1'-cyclopentane]-7-yl]amino]-1-methylpiperidin-2-yl]-2-oxospiro[1H-indole-3,1'-cyclopentane]-7-yl]-1-methylpiperidine-4-carboxamide?

N-[5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3'-[4-[[5-[2-(2,4-difluorophenyl)pyrrol-1-yl]-2-oxospiro[1H-indole-3,1'-cyclopentane]-7-yl]amino]-1-methylpiperidin-2-yl]-2-oxospiro[1H-indole-3,1'-cyclopentane]-7-yl]-1-methylpiperidine-4-carboxamide has a molecular weight of 980.12 g/mol, XLogP of 10.16, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3'-[4-[[5-[2-(2,4-difluorophenyl)pyrrol-1-yl]-2-oxospiro[1H-indole-3,1'-cyclopentane]-7-yl]amino]-1-methylpiperidin-2-yl]-2-oxospiro[1H-indole-3,1'-cyclopentane]-7-yl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 135134569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).