(2R)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-[(1-isocyanocyclopropyl)sulfamoyl]-1-methylindazol-7-yl]-N,N,2-trimethylpiperazine-1-carboxamide

C23H27F2N9O3S2 — CID 169045072

IUPAC(2R)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-[(1-isocyanocyclopropyl)sulfamoyl]-1-methylindazol-7-yl]-N,N,2-trimethylpiperazine-1-carboxamide
SMILES[C-]#[N+]C1(NS(=O)(=O)c2cc(N3CCN(C(=O)N(C)C)[C@H](C)C3)c3c(c2)c(-c2nnc(C(F)F)s2)nn3C)CC1
InChIInChI=1S/C23H27F2N9O3S2/c1-13-12-33(8-9-34(13)22(35)31(3)4)16-11-14(39(36,37)30-23(26-2)6-7-23)10-15-17(29-32(5)18(15)16)20-27-28-21(38-20)19(24)25/h10-11,13,19,30H,6-9,12H2,1,3-5H3/t13-/m1/s1
InChIKeyCMYDYMNGIQVBNO-CYBMUJFWSA-N
MW579.66 g/mol
LogP2.91
Rot. Bonds6

About (2R)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-[(1-isocyanocyclopropyl)sulfamoyl]-1-methylindazol-7-yl]-N,N,2-trimethylpiperazine-1-carboxamide

(2R)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-[(1-isocyanocyclopropyl)sulfamoyl]-1-methylindazol-7-yl]-N,N,2-trimethylpiperazine-1-carboxamide (PubChem CID 169045072) has the molecular formula C23H27F2N9O3S2 and a molecular weight of 579.66 g/mol. Its IUPAC name is (2R)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-[(1-isocyanocyclopropyl)sulfamoyl]-1-methylindazol-7-yl]-N,N,2-trimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-[(1-isocyanocyclopropyl)sulfamoyl]-1-methylindazol-7-yl]-N,N,2-trimethylpiperazine-1-carboxamide
PubChem CID169045072
Molecular FormulaC23H27F2N9O3S2
Molecular Weight579.66 g/mol
Exact Mass579.16
IUPAC Name(2R)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-[(1-isocyanocyclopropyl)sulfamoyl]-1-methylindazol-7-yl]-N,N,2-trimethylpiperazine-1-carboxamide
SMILES[C-]#[N+]C1(NS(=O)(=O)c2cc(N3CCN(C(=O)N(C)C)[C@H](C)C3)c3c(c2)c(-c2nnc(C(F)F)s2)nn3C)CC1
InChIInChI=1S/C23H27F2N9O3S2/c1-13-12-33(8-9-34(13)22(35)31(3)4)16-11-14(39(36,37)30-23(26-2)6-7-23)10-15-17(29-32(5)18(15)16)20-27-28-21(38-20)19(24)25/h10-11,13,19,30H,6-9,12H2,1,3-5H3/t13-/m1/s1
InChIKeyCMYDYMNGIQVBNO-CYBMUJFWSA-N
XLogP2.91
TPSA120.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.66
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-[(1-isocyanocyclopropyl)sulfamoyl]-1-methylindazol-7-yl]-N,N,2-trimethylpiperazine-1-carboxamide?
The IUPAC name of (2R)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-[(1-isocyanocyclopropyl)sulfamoyl]-1-methylindazol-7-yl]-N,N,2-trimethylpiperazine-1-carboxamide (CID 169045072) is (2R)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-[(1-isocyanocyclopropyl)sulfamoyl]-1-methylindazol-7-yl]-N,N,2-trimethylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-[(1-isocyanocyclopropyl)sulfamoyl]-1-methylindazol-7-yl]-N,N,2-trimethylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-[(1-isocyanocyclopropyl)sulfamoyl]-1-methylindazol-7-yl]-N,N,2-trimethylpiperazine-1-carboxamide is [C-]#[N+]C1(NS(=O)(=O)c2cc(N3CCN(C(=O)N(C)C)[C@H](C)C3)c3c(c2)c(-c2nnc(C(F)F)s2)nn3C)CC1.
What is the InChIKey of (2R)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-[(1-isocyanocyclopropyl)sulfamoyl]-1-methylindazol-7-yl]-N,N,2-trimethylpiperazine-1-carboxamide?
The InChIKey is CMYDYMNGIQVBNO-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H27F2N9O3S2/c1-13-12-33(8-9-34(13)22(35)31(3)4)16-11-14(39(36,37)30-23(26-2)6-7-23)10-15-17(29-32(5)18(15)16)20-27-28-21(38-20)19(24)25/h10-11,13,19,30H,6-9,12H2,1,3-5H3/t13-/m1/s1.
What are the key properties of (2R)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-[(1-isocyanocyclopropyl)sulfamoyl]-1-methylindazol-7-yl]-N,N,2-trimethylpiperazine-1-carboxamide?
(2R)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-[(1-isocyanocyclopropyl)sulfamoyl]-1-methylindazol-7-yl]-N,N,2-trimethylpiperazine-1-carboxamide has a molecular weight of 579.66 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-[(1-isocyanocyclopropyl)sulfamoyl]-1-methylindazol-7-yl]-N,N,2-trimethylpiperazine-1-carboxamide is sourced from PubChem (CID 169045072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).