(3R)-3-[4-[4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione

C49H55F3N10O4 — CID 177301178

About (3R)-3-[4-[4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione

(3R)-3-[4-[4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (PubChem CID 177301178) has the molecular formula C49H55F3N10O4 and a molecular weight of 905.04 g/mol. Its IUPAC name is (3R)-3-[4-[4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[4-[4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
• PubChem CID: 177301178
• Molecular Formula: C49H55F3N10O4
• Molecular Weight: 905.04 g/mol
• Exact Mass: 904.44
• IUPAC Name: (3R)-3-[4-[4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
• SMILES: CNc1ccn(-c2ccnc3c2cc([C@H](C)N2CC=C(c4c(F)cc(C(=O)N5CCC(CN6CCN(c7ccc(N[C@@H]8CCC(=O)NC8=O)cc7F)CC6)CC5)cc4F)CC2)n3C)c(=O)c1
• InChI: InChI=1S/C49H55F3N10O4/c1-30(43-28-36-41(8-14-54-47(36)57(43)3)62-19-13-34(53-2)27-45(62)64)59-17-11-32(12-18-59)46-38(51)24-33(25-39(46)52)49(66)61-15-9-31(10-16-61)29-58-20-22-60(23-21-58)42-6-4-35(26-37(42)50)55-40-5-7-44(63)56-48(40)65/h4,6,8,11,13-14,19,24-28,30-31,40,53,55H,5,7,9-10,12,15-18,20-23,29H2,1-3H3,(H,56,63,65)/t30-,40+/m0/s1
• InChIKey: FTFCFWXGCFVFHX-KSXAPKRDSA-N
• XLogP: 5.93
• TPSA: 140.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.04
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[4-[4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (CID 177301178) is (3R)-3-[4-[4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[4-[4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[4-[4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is CNc1ccn(-c2ccnc3c2cc([C@H](C)N2CC=C(c4c(F)cc(C(=O)N5CCC(CN6CCN(c7ccc(N[C@@H]8CCC(=O)NC8=O)cc7F)CC6)CC5)cc4F)CC2)n3C)c(=O)c1.

What is the InChIKey of (3R)-3-[4-[4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?

The InChIKey is FTFCFWXGCFVFHX-KSXAPKRDSA-N. The full InChI is InChI=1S/C49H55F3N10O4/c1-30(43-28-36-41(8-14-54-47(36)57(43)3)62-19-13-34(53-2)27-45(62)64)59-17-11-32(12-18-59)46-38(51)24-33(25-39(46)52)49(66)61-15-9-31(10-16-61)29-58-20-22-60(23-21-58)42-6-4-35(26-37(42)50)55-40-5-7-44(63)56-48(40)65/h4,6,8,11,13-14,19,24-28,30-31,40,53,55H,5,7,9-10,12,15-18,20-23,29H2,1-3H3,(H,56,63,65)/t30-,40+/m0/s1.

What are the key properties of (3R)-3-[4-[4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?

(3R)-3-[4-[4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione has a molecular weight of 905.04 g/mol, XLogP of 5.93, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[4-[[1-[3,5-difluoro-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 177301178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).