2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[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]ethyl]acetamide

C46H40F4N10O2S — CID 162530688

IUPAC2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[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]ethyl]acetamide
SMILESO=C(Cn1nc(C(F)F)c2c1C1CC1CC2)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2nc(N3CCN(c4ccc(-c5ncc[nH]5)cc4)CC3)sc2cc1-c1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C46H40F4N10O2S/c47-29-15-24(16-30(48)20-29)17-36(54-38(61)23-60-41-32(40(57-60)42(49)50)8-5-27-18-34(27)41)39-33(26-1-2-28-22-53-45(62)35(28)19-26)21-37-44(55-39)56-46(63-37)59-13-11-58(12-14-59)31-6-3-25(4-7-31)43-51-9-10-52-43/h1-4,6-7,9-10,15-16,19-21,27,34,36,42H,5,8,11-14,17-18,22-23H2,(H,51,52)(H,53,62)(H,54,61)/t27?,34?,36-/m0/s1
InChIKeyXDSQFZVHNBETFY-AQWGSDEISA-N
MW872.95 g/mol
LogP7.88
Rot. Bonds11

About 2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[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]ethyl]acetamide

2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[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]ethyl]acetamide (PubChem CID 162530688) has the molecular formula C46H40F4N10O2S and a molecular weight of 872.95 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[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]ethyl]acetamide.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[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]ethyl]acetamide
PubChem CID162530688
Molecular FormulaC46H40F4N10O2S
Molecular Weight872.95 g/mol
Exact Mass872.30
IUPAC Name2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[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]ethyl]acetamide
SMILESO=C(Cn1nc(C(F)F)c2c1C1CC1CC2)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2nc(N3CCN(c4ccc(-c5ncc[nH]5)cc4)CC3)sc2cc1-c1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C46H40F4N10O2S/c47-29-15-24(16-30(48)20-29)17-36(54-38(61)23-60-41-32(40(57-60)42(49)50)8-5-27-18-34(27)41)39-33(26-1-2-28-22-53-45(62)35(28)19-26)21-37-44(55-39)56-46(63-37)59-13-11-58(12-14-59)31-6-3-25(4-7-31)43-51-9-10-52-43/h1-4,6-7,9-10,15-16,19-21,27,34,36,42H,5,8,11-14,17-18,22-23H2,(H,51,52)(H,53,62)(H,54,61)/t27?,34?,36-/m0/s1
InChIKeyXDSQFZVHNBETFY-AQWGSDEISA-N
XLogP7.88
TPSA136.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.95
LogP ≤ 57.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[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]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[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]ethyl]acetamide?
The IUPAC name of 2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[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]ethyl]acetamide (CID 162530688) is 2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[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]ethyl]acetamide.
What is the SMILES notation for 2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[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]ethyl]acetamide?
The canonical SMILES for 2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[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]ethyl]acetamide is O=C(Cn1nc(C(F)F)c2c1C1CC1CC2)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2nc(N3CCN(c4ccc(-c5ncc[nH]5)cc4)CC3)sc2cc1-c1ccc2c(c1)C(=O)NC2.
What is the InChIKey of 2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[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]ethyl]acetamide?
The InChIKey is XDSQFZVHNBETFY-AQWGSDEISA-N. The full InChI is InChI=1S/C46H40F4N10O2S/c47-29-15-24(16-30(48)20-29)17-36(54-38(61)23-60-41-32(40(57-60)42(49)50)8-5-27-18-34(27)41)39-33(26-1-2-28-22-53-45(62)35(28)19-26)21-37-44(55-39)56-46(63-37)59-13-11-58(12-14-59)31-6-3-25(4-7-31)43-51-9-10-52-43/h1-4,6-7,9-10,15-16,19-21,27,34,36,42H,5,8,11-14,17-18,22-23H2,(H,51,52)(H,53,62)(H,54,61)/t27?,34?,36-/m0/s1.
What are the key properties of 2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[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]ethyl]acetamide?
2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[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]ethyl]acetamide has a molecular weight of 872.95 g/mol, XLogP of 7.88, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[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]ethyl]acetamide is sourced from PubChem (CID 162530688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).