7-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide

C23H24F2N8O3S2 — CID 168679213

IUPAC7-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide
SMILESC[C@H](N)C(=O)N1CC=C(c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)F)s4)nn(C)c23)CC1
InChIInChI=1S/C23H24F2N8O3S2/c1-12(27)22(34)33-7-3-13(4-8-33)15-9-14(38(35,36)31-23(11-26)5-6-23)10-16-17(30-32(2)18(15)16)20-28-29-21(37-20)19(24)25/h3,9-10,12,19,31H,4-8,27H2,1-2H3/t12-/m0/s1
InChIKeyXHISDCBUEJCWFX-LBPRGKRZSA-N
MW562.63 g/mol
LogP2.33
Rot. Bonds7

About 7-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide

7-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide (PubChem CID 168679213) has the molecular formula C23H24F2N8O3S2 and a molecular weight of 562.63 g/mol. Its IUPAC name is 7-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide.

Molecular Properties

Compound Name7-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide
PubChem CID168679213
Molecular FormulaC23H24F2N8O3S2
Molecular Weight562.63 g/mol
Exact Mass562.14
IUPAC Name7-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide
SMILESC[C@H](N)C(=O)N1CC=C(c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)F)s4)nn(C)c23)CC1
InChIInChI=1S/C23H24F2N8O3S2/c1-12(27)22(34)33-7-3-13(4-8-33)15-9-14(38(35,36)31-23(11-26)5-6-23)10-16-17(30-32(2)18(15)16)20-28-29-21(37-20)19(24)25/h3,9-10,12,19,31H,4-8,27H2,1-2H3/t12-/m0/s1
InChIKeyXHISDCBUEJCWFX-LBPRGKRZSA-N
XLogP2.33
TPSA159.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.63
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide?
The IUPAC name of 7-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide (CID 168679213) is 7-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide.
What is the SMILES notation for 7-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide?
The canonical SMILES for 7-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide is C[C@H](N)C(=O)N1CC=C(c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)F)s4)nn(C)c23)CC1.
What is the InChIKey of 7-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide?
The InChIKey is XHISDCBUEJCWFX-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H24F2N8O3S2/c1-12(27)22(34)33-7-3-13(4-8-33)15-9-14(38(35,36)31-23(11-26)5-6-23)10-16-17(30-32(2)18(15)16)20-28-29-21(37-20)19(24)25/h3,9-10,12,19,31H,4-8,27H2,1-2H3/t12-/m0/s1.
What are the key properties of 7-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide?
7-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide has a molecular weight of 562.63 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[(2S)-2-aminopropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazole-5-sulfonamide is sourced from PubChem (CID 168679213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).