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

C21H17Cl2N5O2 — CID 138580384

IUPAC6-chloro-N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-1H-benzimidazole-2-carboxamide
SMILESO=C(NC1[C@H]2CC(O)(c3cc(Cl)cc4[nH]ncc34)C[C@@H]12)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C21H17Cl2N5O2/c22-9-1-2-15-17(4-9)26-19(25-15)20(29)27-18-11-6-21(30,7-12(11)18)14-3-10(23)5-16-13(14)8-24-28-16/h1-5,8,11-12,18,30H,6-7H2,(H,24,28)(H,25,26)(H,27,29)/t11-,12+,18?,21?
InChIKeyNDAGCCGSCONVDT-PUGBBFDCSA-N
MW442.31 g/mol
LogP3.77
Rot. Bonds3

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

6-chloro-N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-1H-benzimidazole-2-carboxamide (PubChem CID 138580384) has the molecular formula C21H17Cl2N5O2 and a molecular weight of 442.31 g/mol. Its IUPAC name is 6-chloro-N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-1H-benzimidazole-2-carboxamide
PubChem CID138580384
Molecular FormulaC21H17Cl2N5O2
Molecular Weight442.31 g/mol
Exact Mass441.08
IUPAC Name6-chloro-N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-1H-benzimidazole-2-carboxamide
SMILESO=C(NC1[C@H]2CC(O)(c3cc(Cl)cc4[nH]ncc34)C[C@@H]12)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C21H17Cl2N5O2/c22-9-1-2-15-17(4-9)26-19(25-15)20(29)27-18-11-6-21(30,7-12(11)18)14-3-10(23)5-16-13(14)8-24-28-16/h1-5,8,11-12,18,30H,6-7H2,(H,24,28)(H,25,26)(H,27,29)/t11-,12+,18?,21?
InChIKeyNDAGCCGSCONVDT-PUGBBFDCSA-N
XLogP3.77
TPSA106.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S,5R)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-5-cyanopyridine-3-carboxamide
CID 138580525
N-[(1S,5R)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]cyclopentanecarboxamide
CID 138580498
N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-(methanesulfonamido)benzamide
CID 138580392
(1S,5R)-3-(6-chloro-1H-indazol-4-yl)bicyclo[3.1.0]hexane-3,6-diol
CID 155231247
N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]oxolane-3-carboxamide
CID 138580623
N-[(1S,5R)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]oxolane-2-carboxamide
CID 138580625
N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]benzenesulfonamide
CID 138580273
N-[[3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]methyl]methanesulfinamide
CID 138580397
(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-6-(ethylsulfamoylamino)bicyclo[3.1.0]hexan-3-ol
CID 138580508
6-(aminomethyl)-3-(6-chloro-1H-indazol-4-yl)bicyclo[3.1.0]hexan-3-ol;hydrochloride
CID 155631307
1-(6-chloro-1H-indazol-4-yl)cyclopropan-1-ol
CID 138580255
1-[(1R,5S)-3-(5-chloro-1H-indazol-7-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-3-methylurea
CID 138580492

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-1H-benzimidazole-2-carboxamide?
The IUPAC name of 6-chloro-N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-1H-benzimidazole-2-carboxamide (CID 138580384) is 6-chloro-N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-1H-benzimidazole-2-carboxamide?
The canonical SMILES for 6-chloro-N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-1H-benzimidazole-2-carboxamide is O=C(NC1[C@H]2CC(O)(c3cc(Cl)cc4[nH]ncc34)C[C@@H]12)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of 6-chloro-N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-1H-benzimidazole-2-carboxamide?
The InChIKey is NDAGCCGSCONVDT-PUGBBFDCSA-N. The full InChI is InChI=1S/C21H17Cl2N5O2/c22-9-1-2-15-17(4-9)26-19(25-15)20(29)27-18-11-6-21(30,7-12(11)18)14-3-10(23)5-16-13(14)8-24-28-16/h1-5,8,11-12,18,30H,6-7H2,(H,24,28)(H,25,26)(H,27,29)/t11-,12+,18?,21?.
What are the key properties of 6-chloro-N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-1H-benzimidazole-2-carboxamide?
6-chloro-N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-1H-benzimidazole-2-carboxamide has a molecular weight of 442.31 g/mol, XLogP of 3.77, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(1R,5S)-3-(6-chloro-1H-indazol-4-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 138580384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).