N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-2,2,2-trifluoroethanesulfonamide

C15H15ClF3N3O3S — CID 138580390

IUPACN-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-2,2,2-trifluoroethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)NC1[C@H]2CC(O)(c3cc(Cl)cc4[nH]ncc34)C[C@@H]12
InChIInChI=1S/C15H15ClF3N3O3S/c16-7-1-11(10-5-20-21-12(10)2-7)14(23)3-8-9(4-14)13(8)22-26(24,25)6-15(17,18)19/h1-2,5,8-9,13,22-23H,3-4,6H2,(H,20,21)/t8-,9+,13?,14?
InChIKeyAVLMFWLXTVHWCN-QUJNKJAPSA-N
MW409.82 g/mol
LogP2.29
Rot. Bonds4

About N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-2,2,2-trifluoroethanesulfonamide

N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 138580390) has the molecular formula C15H15ClF3N3O3S and a molecular weight of 409.82 g/mol. Its IUPAC name is N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-2,2,2-trifluoroethanesulfonamide
PubChem CID138580390
Molecular FormulaC15H15ClF3N3O3S
Molecular Weight409.82 g/mol
Exact Mass409.05
IUPAC NameN-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-2,2,2-trifluoroethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)NC1[C@H]2CC(O)(c3cc(Cl)cc4[nH]ncc34)C[C@@H]12
InChIInChI=1S/C15H15ClF3N3O3S/c16-7-1-11(10-5-20-21-12(10)2-7)14(23)3-8-9(4-14)13(8)22-26(24,25)6-15(17,18)19/h1-2,5,8-9,13,22-23H,3-4,6H2,(H,20,21)/t8-,9+,13?,14?
InChIKeyAVLMFWLXTVHWCN-QUJNKJAPSA-N
XLogP2.29
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.82
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-2,2,2-trifluoroethanesulfonamide (CID 138580390) is N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-2,2,2-trifluoroethanesulfonamide is O=S(=O)(CC(F)(F)F)NC1[C@H]2CC(O)(c3cc(Cl)cc4[nH]ncc34)C[C@@H]12.
What is the InChIKey of N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is AVLMFWLXTVHWCN-QUJNKJAPSA-N. The full InChI is InChI=1S/C15H15ClF3N3O3S/c16-7-1-11(10-5-20-21-12(10)2-7)14(23)3-8-9(4-14)13(8)22-26(24,25)6-15(17,18)19/h1-2,5,8-9,13,22-23H,3-4,6H2,(H,20,21)/t8-,9+,13?,14?.
What are the key properties of N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-2,2,2-trifluoroethanesulfonamide?
N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 409.82 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 138580390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).