(3S)-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-4-(3,5-difluorophenyl)-3-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide

C46H40F4N10O2S — CID 167342847

About (3S)-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-4-(3,5-difluorophenyl)-3-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide

(3S)-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-4-(3,5-difluorophenyl)-3-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide (PubChem CID 167342847) has the molecular formula C46H40F4N10O2S and a molecular weight of 872.95 g/mol. Its IUPAC name is (3S)-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-4-(3,5-difluorophenyl)-3-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide.

Molecular Properties

• Compound Name: (3S)-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-4-(3,5-difluorophenyl)-3-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide
• PubChem CID: 167342847
• Molecular Formula: C46H40F4N10O2S
• Molecular Weight: 872.95 g/mol
• Exact Mass: 872.30
• IUPAC Name: (3S)-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-4-(3,5-difluorophenyl)-3-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide
• SMILES: NC(=O)C([C@H](Cc1cc(F)cc(F)c1)c1nc2nc(N3CCN(c4ccc(-c5ncc[nH]5)cc4)CC3)sc2cc1-c1ccc2c(c1)C(=O)NC2)n1nc(C(F)F)c2c1C1CC1CC2
• InChI: InChI=1S/C46H40F4N10O2S/c47-28-15-23(16-29(48)20-28)17-35(40(42(51)61)60-39-31(38(57-60)41(49)50)8-5-26-18-33(26)39)37-32(25-1-2-27-22-54-45(62)34(27)19-25)21-36-44(55-37)56-46(63-36)59-13-11-58(12-14-59)30-6-3-24(4-7-30)43-52-9-10-53-43/h1-4,6-7,9-10,15-16,19-21,26,33,35,40-41H,5,8,11-14,17-18,22H2,(H2,51,61)(H,52,53)(H,54,62)/t26?,33?,35-,40?/m1/s1
• InChIKey: GQOBDDZQWGBVNZ-GRFWSUKMSA-N
• XLogP: 7.83
• TPSA: 150.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.95
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-4-(3,5-difluorophenyl)-3-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide?

The IUPAC name of (3S)-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-4-(3,5-difluorophenyl)-3-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide (CID 167342847) is (3S)-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-4-(3,5-difluorophenyl)-3-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide.

What is the SMILES notation for (3S)-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-4-(3,5-difluorophenyl)-3-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide?

The canonical SMILES for (3S)-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-4-(3,5-difluorophenyl)-3-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide is NC(=O)C([C@H](Cc1cc(F)cc(F)c1)c1nc2nc(N3CCN(c4ccc(-c5ncc[nH]5)cc4)CC3)sc2cc1-c1ccc2c(c1)C(=O)NC2)n1nc(C(F)F)c2c1C1CC1CC2.

What is the InChIKey of (3S)-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-4-(3,5-difluorophenyl)-3-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide?

The InChIKey is GQOBDDZQWGBVNZ-GRFWSUKMSA-N. The full InChI is InChI=1S/C46H40F4N10O2S/c47-28-15-23(16-29(48)20-28)17-35(40(42(51)61)60-39-31(38(57-60)41(49)50)8-5-26-18-33(26)39)37-32(25-1-2-27-22-54-45(62)34(27)19-25)21-36-44(55-37)56-46(63-36)59-13-11-58(12-14-59)30-6-3-24(4-7-30)43-52-9-10-53-43/h1-4,6-7,9-10,15-16,19-21,26,33,35,40-41H,5,8,11-14,17-18,22H2,(H2,51,61)(H,52,53)(H,54,62)/t26?,33?,35-,40?/m1/s1.

What are the key properties of (3S)-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-4-(3,5-difluorophenyl)-3-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide?

(3S)-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-4-(3,5-difluorophenyl)-3-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide has a molecular weight of 872.95 g/mol, XLogP of 7.83, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-4-(3,5-difluorophenyl)-3-[2-[4-[4-(1H-imidazol-2-yl)phenyl]piperazin-1-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]butanamide is sourced from PubChem (CID 167342847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).