N-(3-chloro-4-fluorophenyl)-3-[2-[[(2S)-3-[2,3-difluoro-5-[[2-methyl-3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl]amino]phenyl]-1,1,1-trifluoropropan-2-yl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide

C40H34ClF9N6O6 — CID 155038520

About N-(3-chloro-4-fluorophenyl)-3-[2-[[(2S)-3-[2,3-difluoro-5-[[2-methyl-3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl]amino]phenyl]-1,1,1-trifluoropropan-2-yl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide

N-(3-chloro-4-fluorophenyl)-3-[2-[[(2S)-3-[2,3-difluoro-5-[[2-methyl-3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl]amino]phenyl]-1,1,1-trifluoropropan-2-yl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide (PubChem CID 155038520) has the molecular formula C40H34ClF9N6O6 and a molecular weight of 901.18 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-[2-[[(2S)-3-[2,3-difluoro-5-[[2-methyl-3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl]amino]phenyl]-1,1,1-trifluoropropan-2-yl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-3-[2-[[(2S)-3-[2,3-difluoro-5-[[2-methyl-3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl]amino]phenyl]-1,1,1-trifluoropropan-2-yl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
• PubChem CID: 155038520
• Molecular Formula: C40H34ClF9N6O6
• Molecular Weight: 901.18 g/mol
• Exact Mass: 900.21
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-3-[2-[[(2S)-3-[2,3-difluoro-5-[[2-methyl-3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl]amino]phenyl]-1,1,1-trifluoropropan-2-yl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
• SMILES: Cc1c(C(=O)Nc2cc(F)c(F)c(C[C@H](NC(=O)C(=O)c3c(C)c(C(=O)Nc4ccc(F)c(Cl)c4)c4n3CCC4)C(F)(F)F)c2)c2n(c1C(=O)C(=O)N[C@@H](C)C(F)(F)F)CCC2
• InChI: InChI=1S/C40H34ClF9N6O6/c1-16-28(35(59)52-20-8-9-23(42)22(41)14-20)25-6-4-11-56(25)32(16)34(58)38(62)54-27(40(48,49)50)13-19-12-21(15-24(43)30(19)44)53-36(60)29-17(2)31(55-10-5-7-26(29)55)33(57)37(61)51-18(3)39(45,46)47/h8-9,12,14-15,18,27H,4-7,10-11,13H2,1-3H3,(H,51,61)(H,52,59)(H,53,60)(H,54,62)/t18-,27-/m0/s1
• InChIKey: GNLHZLIFTMZEPX-MYUZEXMDSA-N
• XLogP: 7.10
• TPSA: 160.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.18
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[2-[[(2S)-3-[2,3-difluoro-5-[[2-methyl-3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl]amino]phenyl]-1,1,1-trifluoropropan-2-yl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[2-[[(2S)-3-[2,3-difluoro-5-[[2-methyl-3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl]amino]phenyl]-1,1,1-trifluoropropan-2-yl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide (CID 155038520) is N-(3-chloro-4-fluorophenyl)-3-[2-[[(2S)-3-[2,3-difluoro-5-[[2-methyl-3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl]amino]phenyl]-1,1,1-trifluoropropan-2-yl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-[2-[[(2S)-3-[2,3-difluoro-5-[[2-methyl-3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl]amino]phenyl]-1,1,1-trifluoropropan-2-yl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-[2-[[(2S)-3-[2,3-difluoro-5-[[2-methyl-3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl]amino]phenyl]-1,1,1-trifluoropropan-2-yl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide is Cc1c(C(=O)Nc2cc(F)c(F)c(C[C@H](NC(=O)C(=O)c3c(C)c(C(=O)Nc4ccc(F)c(Cl)c4)c4n3CCC4)C(F)(F)F)c2)c2n(c1C(=O)C(=O)N[C@@H](C)C(F)(F)F)CCC2.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-[2-[[(2S)-3-[2,3-difluoro-5-[[2-methyl-3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl]amino]phenyl]-1,1,1-trifluoropropan-2-yl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

The InChIKey is GNLHZLIFTMZEPX-MYUZEXMDSA-N. The full InChI is InChI=1S/C40H34ClF9N6O6/c1-16-28(35(59)52-20-8-9-23(42)22(41)14-20)25-6-4-11-56(25)32(16)34(58)38(62)54-27(40(48,49)50)13-19-12-21(15-24(43)30(19)44)53-36(60)29-17(2)31(55-10-5-7-26(29)55)33(57)37(61)51-18(3)39(45,46)47/h8-9,12,14-15,18,27H,4-7,10-11,13H2,1-3H3,(H,51,61)(H,52,59)(H,53,60)(H,54,62)/t18-,27-/m0/s1.

What are the key properties of N-(3-chloro-4-fluorophenyl)-3-[2-[[(2S)-3-[2,3-difluoro-5-[[2-methyl-3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl]amino]phenyl]-1,1,1-trifluoropropan-2-yl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

N-(3-chloro-4-fluorophenyl)-3-[2-[[(2S)-3-[2,3-difluoro-5-[[2-methyl-3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl]amino]phenyl]-1,1,1-trifluoropropan-2-yl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide has a molecular weight of 901.18 g/mol, XLogP of 7.10, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-3-[2-[[(2S)-3-[2,3-difluoro-5-[[2-methyl-3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl]amino]phenyl]-1,1,1-trifluoropropan-2-yl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide is sourced from PubChem (CID 155038520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).