N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S,5R)-3,5-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide

C27H29F2N9O3S2 — CID 171460740

IUPACN-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S,5R)-3,5-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide
SMILESCC(C)C(=O)N1[C@H](C)CN(c2ncnc3c2c2ccc(S(=O)(=O)NC4(C#N)CC4)cc2n3-c2nnc(C(F)F)s2)C[C@@H]1C
InChIInChI=1S/C27H29F2N9O3S2/c1-14(2)25(39)37-15(3)10-36(11-16(37)4)22-20-18-6-5-17(43(40,41)35-27(12-30)7-8-27)9-19(18)38(23(20)32-13-31-22)26-34-33-24(42-26)21(28)29/h5-6,9,13-16,21,35H,7-8,10-11H2,1-4H3/t15-,16+
InChIKeyXRBHNMFAOYDLBH-IYBDPMFKSA-N
MW629.72 g/mol
LogP3.78
Rot. Bonds7

About N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S,5R)-3,5-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide

N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S,5R)-3,5-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide (PubChem CID 171460740) has the molecular formula C27H29F2N9O3S2 and a molecular weight of 629.72 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S,5R)-3,5-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S,5R)-3,5-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide
PubChem CID171460740
Molecular FormulaC27H29F2N9O3S2
Molecular Weight629.72 g/mol
Exact Mass629.18
IUPAC NameN-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S,5R)-3,5-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide
SMILESCC(C)C(=O)N1[C@H](C)CN(c2ncnc3c2c2ccc(S(=O)(=O)NC4(C#N)CC4)cc2n3-c2nnc(C(F)F)s2)C[C@@H]1C
InChIInChI=1S/C27H29F2N9O3S2/c1-14(2)25(39)37-15(3)10-36(11-16(37)4)22-20-18-6-5-17(43(40,41)35-27(12-30)7-8-27)9-19(18)38(23(20)32-13-31-22)26-34-33-24(42-26)21(28)29/h5-6,9,13-16,21,35H,7-8,10-11H2,1-4H3/t15-,16+
InChIKeyXRBHNMFAOYDLBH-IYBDPMFKSA-N
XLogP3.78
TPSA150.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.72
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S,5R)-3,5-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide with MolForge

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Related Compounds

N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimido[4,5-b]indole-7-sulfonamide
CID 171461011
N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)pyrimido[4,5-b]indole-7-sulfonamide
CID 171460869
N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(1-methylazetidine-3-carbonyl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide
CID 171460687
N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide
CID 170311319
N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(2-methylpiperazin-1-yl)pyrimido[4,5-b]indole-7-sulfonamide
CID 171460791
N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(1-methylimidazol-2-yl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide
CID 171460872
N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyrimido[4,5-b]indole-7-sulfonamide
CID 171460871
N-(1-cyanocyclopropyl)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrimido[4,5-b]indole-7-sulfonamide
CID 171461061
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
4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-N-(2-hydroxypropyl)-N-methylpiperidine-1-carboxamide
CID 171460933
4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-N-(2-hydroxyethyl)-N-methylpiperidine-1-carboxamide
CID 171460929
N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[1-[3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide
CID 171460766

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S,5R)-3,5-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide?
The IUPAC name of N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S,5R)-3,5-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide (CID 171460740) is N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S,5R)-3,5-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S,5R)-3,5-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S,5R)-3,5-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide is CC(C)C(=O)N1[C@H](C)CN(c2ncnc3c2c2ccc(S(=O)(=O)NC4(C#N)CC4)cc2n3-c2nnc(C(F)F)s2)C[C@@H]1C.
What is the InChIKey of N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S,5R)-3,5-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide?
The InChIKey is XRBHNMFAOYDLBH-IYBDPMFKSA-N. The full InChI is InChI=1S/C27H29F2N9O3S2/c1-14(2)25(39)37-15(3)10-36(11-16(37)4)22-20-18-6-5-17(43(40,41)35-27(12-30)7-8-27)9-19(18)38(23(20)32-13-31-22)26-34-33-24(42-26)21(28)29/h5-6,9,13-16,21,35H,7-8,10-11H2,1-4H3/t15-,16+.
What are the key properties of N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S,5R)-3,5-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide?
N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S,5R)-3,5-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide has a molecular weight of 629.72 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S,5R)-3,5-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide is sourced from PubChem (CID 171460740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).