7-[8-[(2S)-2-aminopropanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide

C24H27F2N9O3S2 — CID 169044781

IUPAC7-[8-[(2S)-2-aminopropanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide
SMILES[C-]#[N+]C1(NS(=O)(=O)c2cc(N3CC4CCC(C3)N4C(=O)[C@H](C)N)c3c(c2)c(-c2nnc(C(F)F)s2)nn3C)CC1
InChIInChI=1S/C24H27F2N9O3S2/c1-12(27)23(36)35-13-4-5-14(35)11-34(10-13)17-9-15(40(37,38)32-24(28-2)6-7-24)8-16-18(31-33(3)19(16)17)21-29-30-22(39-21)20(25)26/h8-9,12-14,20,32H,4-7,10-11,27H2,1,3H3/t12-,13?,14?/m0/s1
InChIKeyWYPBDFMZFAJPRX-HSBZDZAISA-N
MW591.67 g/mol
LogP2.24
Rot. Bonds7

About 7-[8-[(2S)-2-aminopropanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide

7-[8-[(2S)-2-aminopropanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide (PubChem CID 169044781) has the molecular formula C24H27F2N9O3S2 and a molecular weight of 591.67 g/mol. Its IUPAC name is 7-[8-[(2S)-2-aminopropanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide.

Molecular Properties

Compound Name7-[8-[(2S)-2-aminopropanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide
PubChem CID169044781
Molecular FormulaC24H27F2N9O3S2
Molecular Weight591.67 g/mol
Exact Mass591.16
IUPAC Name7-[8-[(2S)-2-aminopropanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide
SMILES[C-]#[N+]C1(NS(=O)(=O)c2cc(N3CC4CCC(C3)N4C(=O)[C@H](C)N)c3c(c2)c(-c2nnc(C(F)F)s2)nn3C)CC1
InChIInChI=1S/C24H27F2N9O3S2/c1-12(27)23(36)35-13-4-5-14(35)11-34(10-13)17-9-15(40(37,38)32-24(28-2)6-7-24)8-16-18(31-33(3)19(16)17)21-29-30-22(39-21)20(25)26/h8-9,12-14,20,32H,4-7,10-11,27H2,1,3H3/t12-,13?,14?/m0/s1
InChIKeyWYPBDFMZFAJPRX-HSBZDZAISA-N
XLogP2.24
TPSA143.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.67
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 7-[8-[(2S)-2-aminopropanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[8-[(2S)-2-aminopropanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide?
The IUPAC name of 7-[8-[(2S)-2-aminopropanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide (CID 169044781) is 7-[8-[(2S)-2-aminopropanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide.
What is the SMILES notation for 7-[8-[(2S)-2-aminopropanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide?
The canonical SMILES for 7-[8-[(2S)-2-aminopropanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide is [C-]#[N+]C1(NS(=O)(=O)c2cc(N3CC4CCC(C3)N4C(=O)[C@H](C)N)c3c(c2)c(-c2nnc(C(F)F)s2)nn3C)CC1.
What is the InChIKey of 7-[8-[(2S)-2-aminopropanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide?
The InChIKey is WYPBDFMZFAJPRX-HSBZDZAISA-N. The full InChI is InChI=1S/C24H27F2N9O3S2/c1-12(27)23(36)35-13-4-5-14(35)11-34(10-13)17-9-15(40(37,38)32-24(28-2)6-7-24)8-16-18(31-33(3)19(16)17)21-29-30-22(39-21)20(25)26/h8-9,12-14,20,32H,4-7,10-11,27H2,1,3H3/t12-,13?,14?/m0/s1.
What are the key properties of 7-[8-[(2S)-2-aminopropanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide?
7-[8-[(2S)-2-aminopropanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide has a molecular weight of 591.67 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-[(2S)-2-aminopropanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(1-isocyanocyclopropyl)-1-methylindazole-5-sulfonamide is sourced from PubChem (CID 169044781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).