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

C23H19F2N9O4S2 — CID 171460871

IUPACN-(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
SMILESN#CC1(NS(=O)(=O)c2ccc3c4c(N5CCN6C(=O)OCC6C5)ncnc4n(-c4nnc(C(F)F)s4)c3c2)CC1
InChIInChI=1S/C23H19F2N9O4S2/c24-17(25)20-29-30-21(39-20)34-15-7-13(40(36,37)31-23(10-26)3-4-23)1-2-14(15)16-18(27-11-28-19(16)34)32-5-6-33-12(8-32)9-38-22(33)35/h1-2,7,11-12,17,31H,3-6,8-9H2
InChIKeyYLVNXWRXVTXVOJ-UHFFFAOYSA-N
MW587.59 g/mol
LogP2.34
Rot. Bonds6

About 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

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 (PubChem CID 171460871) has the molecular formula C23H19F2N9O4S2 and a molecular weight of 587.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID171460871
Molecular FormulaC23H19F2N9O4S2
Molecular Weight587.59 g/mol
Exact Mass587.10
IUPAC NameN-(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
SMILESN#CC1(NS(=O)(=O)c2ccc3c4c(N5CCN6C(=O)OCC6C5)ncnc4n(-c4nnc(C(F)F)s4)c3c2)CC1
InChIInChI=1S/C23H19F2N9O4S2/c24-17(25)20-29-30-21(39-20)34-15-7-13(40(36,37)31-23(10-26)3-4-23)1-2-14(15)16-18(27-11-28-19(16)34)32-5-6-33-12(8-32)9-38-22(33)35/h1-2,7,11-12,17,31H,3-6,8-9H2
InChIKeyYLVNXWRXVTXVOJ-UHFFFAOYSA-N
XLogP2.34
TPSA159.23 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.59
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CC1(NS(=O)(=O)c2ccc3c4c(N5CCN6C(=O)OCC6C5)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-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyrimido[4,5-b]indole-7-sulfonamide?
The InChIKey is YLVNXWRXVTXVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N9O4S2/c24-17(25)20-29-30-21(39-20)34-15-7-13(40(36,37)31-23(10-26)3-4-23)1-2-14(15)16-18(27-11-28-19(16)34)32-5-6-33-12(8-32)9-38-22(33)35/h1-2,7,11-12,17,31H,3-6,8-9H2.
What are the key properties of 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?
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 has a molecular weight of 587.59 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 12 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-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyrimido[4,5-b]indole-7-sulfonamide is sourced from PubChem (CID 171460871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).