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

C29H32F2N10O3S2 — CID 171460766

About 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

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 (PubChem CID 171460766) has the molecular formula C29H32F2N10O3S2 and a molecular weight of 670.77 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 171460766
• Molecular Formula: C29H32F2N10O3S2
• Molecular Weight: 670.77 g/mol
• Exact Mass: 670.21
• IUPAC Name: 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
• SMILES: CN(C)C1CCN(C(=O)N2CCC(c3ncnc4c3c3ccc(S(=O)(=O)NC5(C#N)CC5)cc3n4-c3nnc(C(F)F)s3)CC2)C1
• InChI: InChI=1S/C29H32F2N10O3S2/c1-38(2)18-7-12-40(14-18)28(42)39-10-5-17(6-11-39)23-22-20-4-3-19(46(43,44)37-29(15-32)8-9-29)13-21(20)41(25(22)34-16-33-23)27-36-35-26(45-27)24(30)31/h3-4,13,16-18,24,37H,5-12,14H2,1-2H3
• InChIKey: CYNRSVUFRYMFKN-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 153.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.77
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN(C)C1CCN(C(=O)N2CCC(c3ncnc4c3c3ccc(S(=O)(=O)NC5(C#N)CC5)cc3n4-c3nnc(C(F)F)s3)CC2)C1.

What is the InChIKey of 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?

The InChIKey is CYNRSVUFRYMFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N10O3S2/c1-38(2)18-7-12-40(14-18)28(42)39-10-5-17(6-11-39)23-22-20-4-3-19(46(43,44)37-29(15-32)8-9-29)13-21(20)41(25(22)34-16-33-23)27-36-35-26(45-27)24(30)31/h3-4,13,16-18,24,37H,5-12,14H2,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 670.77 g/mol, XLogP of 3.63, 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-[1-[3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide is sourced from PubChem (CID 171460766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).