N-[(1S,2S)-1-cyano-2-(2-hydroxyethyl)cyclopropyl]-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide

C24H28F2N8O4S2 — CID 169032113

IUPACN-[(1S,2S)-1-cyano-2-(2-hydroxyethyl)cyclopropyl]-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide
SMILESCC(C)C(=O)N1CCN(c2cc(S(=O)(=O)N[C@@]3(C#N)C[C@H]3CCO)cc3c2cnn3-c2nnc(C(F)F)s2)CC1
InChIInChI=1S/C24H28F2N8O4S2/c1-14(2)22(36)33-6-4-32(5-7-33)18-9-16(40(37,38)31-24(13-27)11-15(24)3-8-35)10-19-17(18)12-28-34(19)23-30-29-21(39-23)20(25)26/h9-10,12,14-15,20,31,35H,3-8,11H2,1-2H3/t15-,24-/m1/s1
InChIKeyOVDDNHHXXQXZMW-OYLFLEFRSA-N
MW594.67 g/mol
LogP2.06
Rot. Bonds9

About N-[(1S,2S)-1-cyano-2-(2-hydroxyethyl)cyclopropyl]-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide

N-[(1S,2S)-1-cyano-2-(2-hydroxyethyl)cyclopropyl]-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide (PubChem CID 169032113) has the molecular formula C24H28F2N8O4S2 and a molecular weight of 594.67 g/mol. Its IUPAC name is N-[(1S,2S)-1-cyano-2-(2-hydroxyethyl)cyclopropyl]-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-cyano-2-(2-hydroxyethyl)cyclopropyl]-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide
PubChem CID169032113
Molecular FormulaC24H28F2N8O4S2
Molecular Weight594.67 g/mol
Exact Mass594.16
IUPAC NameN-[(1S,2S)-1-cyano-2-(2-hydroxyethyl)cyclopropyl]-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide
SMILESCC(C)C(=O)N1CCN(c2cc(S(=O)(=O)N[C@@]3(C#N)C[C@H]3CCO)cc3c2cnn3-c2nnc(C(F)F)s2)CC1
InChIInChI=1S/C24H28F2N8O4S2/c1-14(2)22(36)33-6-4-32(5-7-33)18-9-16(40(37,38)31-24(13-27)11-15(24)3-8-35)10-19-17(18)12-28-34(19)23-30-29-21(39-23)20(25)26/h9-10,12,14-15,20,31,35H,3-8,11H2,1-2H3/t15-,24-/m1/s1
InChIKeyOVDDNHHXXQXZMW-OYLFLEFRSA-N
XLogP2.06
TPSA157.34 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.67
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-cyano-2-(2-hydroxyethyl)cyclopropyl]-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide?
The IUPAC name of N-[(1S,2S)-1-cyano-2-(2-hydroxyethyl)cyclopropyl]-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide (CID 169032113) is N-[(1S,2S)-1-cyano-2-(2-hydroxyethyl)cyclopropyl]-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide.
What is the SMILES notation for N-[(1S,2S)-1-cyano-2-(2-hydroxyethyl)cyclopropyl]-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide?
The canonical SMILES for N-[(1S,2S)-1-cyano-2-(2-hydroxyethyl)cyclopropyl]-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide is CC(C)C(=O)N1CCN(c2cc(S(=O)(=O)N[C@@]3(C#N)C[C@H]3CCO)cc3c2cnn3-c2nnc(C(F)F)s2)CC1.
What is the InChIKey of N-[(1S,2S)-1-cyano-2-(2-hydroxyethyl)cyclopropyl]-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide?
The InChIKey is OVDDNHHXXQXZMW-OYLFLEFRSA-N. The full InChI is InChI=1S/C24H28F2N8O4S2/c1-14(2)22(36)33-6-4-32(5-7-33)18-9-16(40(37,38)31-24(13-27)11-15(24)3-8-35)10-19-17(18)12-28-34(19)23-30-29-21(39-23)20(25)26/h9-10,12,14-15,20,31,35H,3-8,11H2,1-2H3/t15-,24-/m1/s1.
What are the key properties of N-[(1S,2S)-1-cyano-2-(2-hydroxyethyl)cyclopropyl]-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide?
N-[(1S,2S)-1-cyano-2-(2-hydroxyethyl)cyclopropyl]-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide has a molecular weight of 594.67 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-cyano-2-(2-hydroxyethyl)cyclopropyl]-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide is sourced from PubChem (CID 169032113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).