9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)pyrimido[4,5-b]indole-7-sulfonamide

C23H26F2N8O2S2 — CID 171460891

IUPAC9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)pyrimido[4,5-b]indole-7-sulfonamide
SMILESC[C@H]1CN(c2ncnc3c2c2ccc(S(=O)(=O)NC4(C)CC4)cc2n3-c2nnc(C(F)F)s2)CCN1C
InChIInChI=1S/C23H26F2N8O2S2/c1-13-11-32(9-8-31(13)3)19-17-15-5-4-14(37(34,35)30-23(2)6-7-23)10-16(15)33(20(17)27-12-26-19)22-29-28-21(36-22)18(24)25/h4-5,10,12-13,18,30H,6-9,11H2,1-3H3/t13-/m0/s1
InChIKeyUSETZOAXJYADCI-ZDUSSCGKSA-N
MW548.65 g/mol
LogP3.33
Rot. Bonds6

About 9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)pyrimido[4,5-b]indole-7-sulfonamide

9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)pyrimido[4,5-b]indole-7-sulfonamide (PubChem CID 171460891) has the molecular formula C23H26F2N8O2S2 and a molecular weight of 548.65 g/mol. Its IUPAC name is 9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)pyrimido[4,5-b]indole-7-sulfonamide.

Molecular Properties

Compound Name9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)pyrimido[4,5-b]indole-7-sulfonamide
PubChem CID171460891
Molecular FormulaC23H26F2N8O2S2
Molecular Weight548.65 g/mol
Exact Mass548.16
IUPAC Name9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)pyrimido[4,5-b]indole-7-sulfonamide
SMILESC[C@H]1CN(c2ncnc3c2c2ccc(S(=O)(=O)NC4(C)CC4)cc2n3-c2nnc(C(F)F)s2)CCN1C
InChIInChI=1S/C23H26F2N8O2S2/c1-13-11-32(9-8-31(13)3)19-17-15-5-4-14(37(34,35)30-23(2)6-7-23)10-16(15)33(20(17)27-12-26-19)22-29-28-21(36-22)18(24)25/h4-5,10,12-13,18,30H,6-9,11H2,1-3H3/t13-/m0/s1
InChIKeyUSETZOAXJYADCI-ZDUSSCGKSA-N
XLogP3.33
TPSA109.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.65
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)pyrimido[4,5-b]indole-7-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)pyrimido[4,5-b]indole-7-sulfonamide?
The IUPAC name of 9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)pyrimido[4,5-b]indole-7-sulfonamide (CID 171460891) is 9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)pyrimido[4,5-b]indole-7-sulfonamide.
What is the SMILES notation for 9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)pyrimido[4,5-b]indole-7-sulfonamide?
The canonical SMILES for 9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)pyrimido[4,5-b]indole-7-sulfonamide is C[C@H]1CN(c2ncnc3c2c2ccc(S(=O)(=O)NC4(C)CC4)cc2n3-c2nnc(C(F)F)s2)CCN1C.
What is the InChIKey of 9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)pyrimido[4,5-b]indole-7-sulfonamide?
The InChIKey is USETZOAXJYADCI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H26F2N8O2S2/c1-13-11-32(9-8-31(13)3)19-17-15-5-4-14(37(34,35)30-23(2)6-7-23)10-16(15)33(20(17)27-12-26-19)22-29-28-21(36-22)18(24)25/h4-5,10,12-13,18,30H,6-9,11H2,1-3H3/t13-/m0/s1.
What are the key properties of 9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)pyrimido[4,5-b]indole-7-sulfonamide?
9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)pyrimido[4,5-b]indole-7-sulfonamide has a molecular weight of 548.65 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S)-3,4-dimethylpiperazin-1-yl]-N-(1-methylcyclopropyl)pyrimido[4,5-b]indole-7-sulfonamide is sourced from PubChem (CID 171460891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).