2-[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazol-5-amine

C33H35ClFN5O3 — CID 178060287

IUPAC2-[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazol-5-amine
SMILESCC1(c2ccc(Cl)cn2)Oc2cccc(N3CCC4(CC3)CC4c3nc4c(F)cc(N)cc4n3[C@@H]3COCC3(C)C)c2O1
InChIInChI=1S/C33H35ClFN5O3/c1-31(2)18-41-17-27(31)40-24-14-20(36)13-22(35)28(24)38-30(40)21-15-33(21)9-11-39(12-10-33)23-5-4-6-25-29(23)43-32(3,42-25)26-8-7-19(34)16-37-26/h4-8,13-14,16,21,27H,9-12,15,17-18,36H2,1-3H3/t21?,27-,32?/m1/s1
InChIKeyHWLMWIVRGSGAFS-SJWMPYDTSA-N
MW604.13 g/mol
LogP6.82
Rot. Bonds4

About 2-[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazol-5-amine

2-[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazol-5-amine (PubChem CID 178060287) has the molecular formula C33H35ClFN5O3 and a molecular weight of 604.13 g/mol. Its IUPAC name is 2-[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazol-5-amine.

Molecular Properties

Compound Name2-[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazol-5-amine
PubChem CID178060287
Molecular FormulaC33H35ClFN5O3
Molecular Weight604.13 g/mol
Exact Mass603.24
IUPAC Name2-[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazol-5-amine
SMILESCC1(c2ccc(Cl)cn2)Oc2cccc(N3CCC4(CC3)CC4c3nc4c(F)cc(N)cc4n3[C@@H]3COCC3(C)C)c2O1
InChIInChI=1S/C33H35ClFN5O3/c1-31(2)18-41-17-27(31)40-24-14-20(36)13-22(35)28(24)38-30(40)21-15-33(21)9-11-39(12-10-33)23-5-4-6-25-29(23)43-32(3,42-25)26-8-7-19(34)16-37-26/h4-8,13-14,16,21,27H,9-12,15,17-18,36H2,1-3H3/t21?,27-,32?/m1/s1
InChIKeyHWLMWIVRGSGAFS-SJWMPYDTSA-N
XLogP6.82
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.13
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazol-5-amine?
The IUPAC name of 2-[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazol-5-amine (CID 178060287) is 2-[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazol-5-amine.
What is the SMILES notation for 2-[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazol-5-amine?
The canonical SMILES for 2-[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazol-5-amine is CC1(c2ccc(Cl)cn2)Oc2cccc(N3CCC4(CC3)CC4c3nc4c(F)cc(N)cc4n3[C@@H]3COCC3(C)C)c2O1.
What is the InChIKey of 2-[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazol-5-amine?
The InChIKey is HWLMWIVRGSGAFS-SJWMPYDTSA-N. The full InChI is InChI=1S/C33H35ClFN5O3/c1-31(2)18-41-17-27(31)40-24-14-20(36)13-22(35)28(24)38-30(40)21-15-33(21)9-11-39(12-10-33)23-5-4-6-25-29(23)43-32(3,42-25)26-8-7-19(34)16-37-26/h4-8,13-14,16,21,27H,9-12,15,17-18,36H2,1-3H3/t21?,27-,32?/m1/s1.
What are the key properties of 2-[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazol-5-amine?
2-[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazol-5-amine has a molecular weight of 604.13 g/mol, XLogP of 6.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-6-azaspiro[2.5]octan-2-yl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazol-5-amine is sourced from PubChem (CID 178060287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).