N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide

C27H27F2N9O3S2 — CID 171460895

IUPACN-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide
SMILESN#CC1(NS(=O)(=O)c2ccc3c4c(C5CCN(C(=O)[C@H]6CCCN6)CC5)ncnc4n(-c4nnc(C(F)F)s4)c3c2)CC1
InChIInChI=1S/C27H27F2N9O3S2/c28-22(29)24-34-35-26(42-24)38-19-12-16(43(40,41)36-27(13-30)7-8-27)3-4-17(19)20-21(32-14-33-23(20)38)15-5-10-37(11-6-15)25(39)18-2-1-9-31-18/h3-4,12,14-15,18,22,31,36H,1-2,5-11H2/t18-/m1/s1
InChIKeyUJQHLLKHIZLDQM-GOSISDBHSA-N
MW627.70 g/mol
LogP3.16
Rot. Bonds7

About N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide

N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide (PubChem CID 171460895) has the molecular formula C27H27F2N9O3S2 and a molecular weight of 627.70 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide
PubChem CID171460895
Molecular FormulaC27H27F2N9O3S2
Molecular Weight627.70 g/mol
Exact Mass627.16
IUPAC NameN-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide
SMILESN#CC1(NS(=O)(=O)c2ccc3c4c(C5CCN(C(=O)[C@H]6CCCN6)CC5)ncnc4n(-c4nnc(C(F)F)s4)c3c2)CC1
InChIInChI=1S/C27H27F2N9O3S2/c28-22(29)24-34-35-26(42-24)38-19-12-16(43(40,41)36-27(13-30)7-8-27)3-4-17(19)20-21(32-14-33-23(20)38)15-5-10-37(11-6-15)25(39)18-2-1-9-31-18/h3-4,12,14-15,18,22,31,36H,1-2,5-11H2/t18-/m1/s1
InChIKeyUJQHLLKHIZLDQM-GOSISDBHSA-N
XLogP3.16
TPSA158.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.70
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

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
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
4-[1-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carbonyl]piperidin-4-yl]-N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indole-7-sulfonamide
CID 174236550
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
9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-methylcyclopropyl)-4-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide
CID 171460882
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]-6-fluoro-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide
CID 171460820
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
9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[1-(2-methoxypropanoyl)piperidin-4-yl]-N-(1-methylcyclopropyl)pyrimido[4,5-b]indole-7-sulfonamide
CID 171460952
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-[(3R)-3-(fluoromethyl)-4-methylpiperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide
CID 170311319

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-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-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide (CID 171460895) is N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-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-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-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-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide is N#CC1(NS(=O)(=O)c2ccc3c4c(C5CCN(C(=O)[C@H]6CCCN6)CC5)ncnc4n(-c4nnc(C(F)F)s4)c3c2)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide?
The InChIKey is UJQHLLKHIZLDQM-GOSISDBHSA-N. The full InChI is InChI=1S/C27H27F2N9O3S2/c28-22(29)24-34-35-26(42-24)38-19-12-16(43(40,41)36-27(13-30)7-8-27)3-4-17(19)20-21(32-14-33-23(20)38)15-5-10-37(11-6-15)25(39)18-2-1-9-31-18/h3-4,12,14-15,18,22,31,36H,1-2,5-11H2/t18-/m1/s1.
What are the key properties of N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide?
N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide has a molecular weight of 627.70 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 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-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide is sourced from PubChem (CID 171460895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).