1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrazol-1-ylpiperidin-1-yl)propan-1-one

C22H26Cl2N6O — CID 53321297

IUPAC1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrazol-1-ylpiperidin-1-yl)propan-1-one
SMILESO=C(CCN1CCC(n2cccn2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C22H26Cl2N6O/c23-16-13-18-19(14-17(16)24)27-22(26-18)20-3-1-8-29(20)21(31)6-12-28-10-4-15(5-11-28)30-9-2-7-25-30/h2,7,9,13-15,20H,1,3-6,8,10-12H2,(H,26,27)/t20-/m0/s1
InChIKeyNETRAXCZALLBJI-FQEVSTJZSA-N
MW461.40 g/mol
LogP4.46
Rot. Bonds5

About 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrazol-1-ylpiperidin-1-yl)propan-1-one

1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrazol-1-ylpiperidin-1-yl)propan-1-one (PubChem CID 53321297) has the molecular formula C22H26Cl2N6O and a molecular weight of 461.40 g/mol. Its IUPAC name is 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrazol-1-ylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrazol-1-ylpiperidin-1-yl)propan-1-one
PubChem CID53321297
Molecular FormulaC22H26Cl2N6O
Molecular Weight461.40 g/mol
Exact Mass460.15
IUPAC Name1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrazol-1-ylpiperidin-1-yl)propan-1-one
SMILESO=C(CCN1CCC(n2cccn2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C22H26Cl2N6O/c23-16-13-18-19(14-17(16)24)27-22(26-18)20-3-1-8-29(20)21(31)6-12-28-10-4-15(5-11-28)30-9-2-7-25-30/h2,7,9,13-15,20H,1,3-6,8,10-12H2,(H,26,27)/t20-/m0/s1
InChIKeyNETRAXCZALLBJI-FQEVSTJZSA-N
XLogP4.46
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrazol-1-ylpiperidin-1-yl)propan-1-one?
The IUPAC name of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrazol-1-ylpiperidin-1-yl)propan-1-one (CID 53321297) is 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrazol-1-ylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrazol-1-ylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrazol-1-ylpiperidin-1-yl)propan-1-one is O=C(CCN1CCC(n2cccn2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrazol-1-ylpiperidin-1-yl)propan-1-one?
The InChIKey is NETRAXCZALLBJI-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26Cl2N6O/c23-16-13-18-19(14-17(16)24)27-22(26-18)20-3-1-8-29(20)21(31)6-12-28-10-4-15(5-11-28)30-9-2-7-25-30/h2,7,9,13-15,20H,1,3-6,8,10-12H2,(H,26,27)/t20-/m0/s1.
What are the key properties of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrazol-1-ylpiperidin-1-yl)propan-1-one?
1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrazol-1-ylpiperidin-1-yl)propan-1-one has a molecular weight of 461.40 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrazol-1-ylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 53321297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).