N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2R)-2,3-dihydroxypropyl]-7-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-5-sulfonamide

C26H29F2N7O5S2 — CID 168679265

IUPACN-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2R)-2,3-dihydroxypropyl]-7-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-5-sulfonamide
SMILESCC(C)C(=O)N1CC=C(c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)F)s4)nn(C[C@@H](O)CO)c23)CC1
InChIInChI=1S/C26H29F2N7O5S2/c1-14(2)25(38)34-7-3-15(4-8-34)18-9-17(42(39,40)33-26(13-29)5-6-26)10-19-20(23-30-31-24(41-23)22(27)28)32-35(21(18)19)11-16(37)12-36/h3,9-10,14,16,22,33,36-37H,4-8,11-12H2,1-2H3/t16-/m1/s1
InChIKeyIRCCCIBFGQMMPF-MRXNPFEDSA-N
MW621.69 g/mol
LogP2.45
Rot. Bonds10

About N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2R)-2,3-dihydroxypropyl]-7-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-5-sulfonamide

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2R)-2,3-dihydroxypropyl]-7-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-5-sulfonamide (PubChem CID 168679265) has the molecular formula C26H29F2N7O5S2 and a molecular weight of 621.69 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2R)-2,3-dihydroxypropyl]-7-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-5-sulfonamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2R)-2,3-dihydroxypropyl]-7-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-5-sulfonamide
PubChem CID168679265
Molecular FormulaC26H29F2N7O5S2
Molecular Weight621.69 g/mol
Exact Mass621.16
IUPAC NameN-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2R)-2,3-dihydroxypropyl]-7-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-5-sulfonamide
SMILESCC(C)C(=O)N1CC=C(c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)F)s4)nn(C[C@@H](O)CO)c23)CC1
InChIInChI=1S/C26H29F2N7O5S2/c1-14(2)25(38)34-7-3-15(4-8-34)18-9-17(42(39,40)33-26(13-29)5-6-26)10-19-20(23-30-31-24(41-23)22(27)28)32-35(21(18)19)11-16(37)12-36/h3,9-10,14,16,22,33,36-37H,4-8,11-12H2,1-2H3/t16-/m1/s1
InChIKeyIRCCCIBFGQMMPF-MRXNPFEDSA-N
XLogP2.45
TPSA174.33 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.69
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2R)-2,3-dihydroxypropyl]-7-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-5-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2R)-2,3-dihydroxypropyl]-7-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-5-sulfonamide?
The IUPAC name of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2R)-2,3-dihydroxypropyl]-7-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-5-sulfonamide (CID 168679265) is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2R)-2,3-dihydroxypropyl]-7-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-5-sulfonamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2R)-2,3-dihydroxypropyl]-7-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-5-sulfonamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2R)-2,3-dihydroxypropyl]-7-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-5-sulfonamide is CC(C)C(=O)N1CC=C(c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)F)s4)nn(C[C@@H](O)CO)c23)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2R)-2,3-dihydroxypropyl]-7-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-5-sulfonamide?
The InChIKey is IRCCCIBFGQMMPF-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H29F2N7O5S2/c1-14(2)25(38)34-7-3-15(4-8-34)18-9-17(42(39,40)33-26(13-29)5-6-26)10-19-20(23-30-31-24(41-23)22(27)28)32-35(21(18)19)11-16(37)12-36/h3,9-10,14,16,22,33,36-37H,4-8,11-12H2,1-2H3/t16-/m1/s1.
What are the key properties of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2R)-2,3-dihydroxypropyl]-7-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-5-sulfonamide?
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2R)-2,3-dihydroxypropyl]-7-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-5-sulfonamide has a molecular weight of 621.69 g/mol, XLogP of 2.45, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[(2R)-2,3-dihydroxypropyl]-7-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]indazole-5-sulfonamide is sourced from PubChem (CID 168679265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).