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

C24H27Cl2N5O — CID 53325248

IUPAC1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one
SMILESO=C(CCN1CCC(c2ccncc2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C24H27Cl2N5O/c25-18-14-20-21(15-19(18)26)29-24(28-20)22-2-1-10-31(22)23(32)7-13-30-11-5-17(6-12-30)16-3-8-27-9-4-16/h3-4,8-9,14-15,17,22H,1-2,5-7,10-13H2,(H,28,29)/t22-/m0/s1
InChIKeyKSEZHAAQISUYOG-QFIPXVFZSA-N
MW472.42 g/mol
LogP5.20
Rot. Bonds5

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

1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one (PubChem CID 53325248) has the molecular formula C24H27Cl2N5O and a molecular weight of 472.42 g/mol. Its IUPAC name is 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one
PubChem CID53325248
Molecular FormulaC24H27Cl2N5O
Molecular Weight472.42 g/mol
Exact Mass471.16
IUPAC Name1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one
SMILESO=C(CCN1CCC(c2ccncc2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C24H27Cl2N5O/c25-18-14-20-21(15-19(18)26)29-24(28-20)22-2-1-10-31(22)23(32)7-13-30-11-5-17(6-12-30)16-3-8-27-9-4-16/h3-4,8-9,14-15,17,22H,1-2,5-7,10-13H2,(H,28,29)/t22-/m0/s1
InChIKeyKSEZHAAQISUYOG-QFIPXVFZSA-N
XLogP5.20
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.42
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-pyridin-4-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-pyridin-4-ylpiperidin-1-yl)propan-1-one (CID 53325248) is 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyridin-4-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-pyridin-4-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-pyridin-4-ylpiperidin-1-yl)propan-1-one is O=C(CCN1CCC(c2ccncc2)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-pyridin-4-ylpiperidin-1-yl)propan-1-one?
The InChIKey is KSEZHAAQISUYOG-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H27Cl2N5O/c25-18-14-20-21(15-19(18)26)29-24(28-20)22-2-1-10-31(22)23(32)7-13-30-11-5-17(6-12-30)16-3-8-27-9-4-16/h3-4,8-9,14-15,17,22H,1-2,5-7,10-13H2,(H,28,29)/t22-/m0/s1.
What are the key properties of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one?
1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one has a molecular weight of 472.42 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-pyridin-4-ylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 53325248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).