(2S,5R)-4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoropyrimido[4,5-b]indol-4-yl]-N,N,2,5-tetramethylpiperazine-1-carboxamide

C26H27F3N10O3S2 — CID 171460894

IUPAC(2S,5R)-4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoropyrimido[4,5-b]indol-4-yl]-N,N,2,5-tetramethylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(C(=O)N(C)C)[C@@H](C)CN1c1ncnc2c1c1cc(F)c(S(=O)(=O)NC3(C#N)CC3)cc1n2-c1nnc(C(F)F)s1
InChIInChI=1S/C26H27F3N10O3S2/c1-13-10-38(25(40)36(3)4)14(2)9-37(13)21-19-15-7-16(27)18(44(41,42)35-26(11-30)5-6-26)8-17(15)39(22(19)32-12-31-21)24-34-33-23(43-24)20(28)29/h7-8,12-14,20,35H,5-6,9-10H2,1-4H3/t13-,14+/m1/s1
InChIKeyQPVPKPAUFGFCLB-KGLIPLIRSA-N
MW648.70 g/mol
LogP3.42
Rot. Bonds6

About (2S,5R)-4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoropyrimido[4,5-b]indol-4-yl]-N,N,2,5-tetramethylpiperazine-1-carboxamide

(2S,5R)-4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoropyrimido[4,5-b]indol-4-yl]-N,N,2,5-tetramethylpiperazine-1-carboxamide (PubChem CID 171460894) has the molecular formula C26H27F3N10O3S2 and a molecular weight of 648.70 g/mol. Its IUPAC name is (2S,5R)-4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoropyrimido[4,5-b]indol-4-yl]-N,N,2,5-tetramethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S,5R)-4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoropyrimido[4,5-b]indol-4-yl]-N,N,2,5-tetramethylpiperazine-1-carboxamide
PubChem CID171460894
Molecular FormulaC26H27F3N10O3S2
Molecular Weight648.70 g/mol
Exact Mass648.17
IUPAC Name(2S,5R)-4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoropyrimido[4,5-b]indol-4-yl]-N,N,2,5-tetramethylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(C(=O)N(C)C)[C@@H](C)CN1c1ncnc2c1c1cc(F)c(S(=O)(=O)NC3(C#N)CC3)cc1n2-c1nnc(C(F)F)s1
InChIInChI=1S/C26H27F3N10O3S2/c1-13-10-38(25(40)36(3)4)14(2)9-37(13)21-19-15-7-16(27)18(44(41,42)35-26(11-30)5-6-26)8-17(15)39(22(19)32-12-31-21)24-34-33-23(43-24)20(28)29/h7-8,12-14,20,35H,5-6,9-10H2,1-4H3/t13-,14+/m1/s1
InChIKeyQPVPKPAUFGFCLB-KGLIPLIRSA-N
XLogP3.42
TPSA153.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.70
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (2S,5R)-4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoropyrimido[4,5-b]indol-4-yl]-N,N,2,5-tetramethylpiperazine-1-carboxamide with MolForge

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Related Compounds

N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoro-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide
CID 171460820
tert-butyl 4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoropyrimido[4,5-b]indol-4-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 171461005
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
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-(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-(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)-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-(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-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide
CID 170311319
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
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
tert-butyl 4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 171460826

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoropyrimido[4,5-b]indol-4-yl]-N,N,2,5-tetramethylpiperazine-1-carboxamide?
The IUPAC name of (2S,5R)-4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoropyrimido[4,5-b]indol-4-yl]-N,N,2,5-tetramethylpiperazine-1-carboxamide (CID 171460894) is (2S,5R)-4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoropyrimido[4,5-b]indol-4-yl]-N,N,2,5-tetramethylpiperazine-1-carboxamide.
What is the SMILES notation for (2S,5R)-4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoropyrimido[4,5-b]indol-4-yl]-N,N,2,5-tetramethylpiperazine-1-carboxamide?
The canonical SMILES for (2S,5R)-4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoropyrimido[4,5-b]indol-4-yl]-N,N,2,5-tetramethylpiperazine-1-carboxamide is C[C@@H]1CN(C(=O)N(C)C)[C@@H](C)CN1c1ncnc2c1c1cc(F)c(S(=O)(=O)NC3(C#N)CC3)cc1n2-c1nnc(C(F)F)s1.
What is the InChIKey of (2S,5R)-4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoropyrimido[4,5-b]indol-4-yl]-N,N,2,5-tetramethylpiperazine-1-carboxamide?
The InChIKey is QPVPKPAUFGFCLB-KGLIPLIRSA-N. The full InChI is InChI=1S/C26H27F3N10O3S2/c1-13-10-38(25(40)36(3)4)14(2)9-37(13)21-19-15-7-16(27)18(44(41,42)35-26(11-30)5-6-26)8-17(15)39(22(19)32-12-31-21)24-34-33-23(43-24)20(28)29/h7-8,12-14,20,35H,5-6,9-10H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of (2S,5R)-4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoropyrimido[4,5-b]indol-4-yl]-N,N,2,5-tetramethylpiperazine-1-carboxamide?
(2S,5R)-4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoropyrimido[4,5-b]indol-4-yl]-N,N,2,5-tetramethylpiperazine-1-carboxamide has a molecular weight of 648.70 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoropyrimido[4,5-b]indol-4-yl]-N,N,2,5-tetramethylpiperazine-1-carboxamide is sourced from PubChem (CID 171460894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).