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

C28H31Cl2N7O — CID 51003599

IUPAC1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)piperidin-1-yl]propan-1-one
SMILESCn1nc(C2CCN(CCC(=O)N3CCC[C@H]3c3nc4cc(Cl)c(Cl)cc4[nH]3)CC2)cc1-c1ccncc1
InChIInChI=1S/C28H31Cl2N7O/c1-35-26(19-4-9-31-10-5-19)17-22(34-35)18-6-12-36(13-7-18)14-8-27(38)37-11-2-3-25(37)28-32-23-15-20(29)21(30)16-24(23)33-28/h4-5,9-10,15-18,25H,2-3,6-8,11-14H2,1H3,(H,32,33)/t25-/m0/s1
InChIKeyUTOHWSYLKKQSIB-VWLOTQADSA-N
MW552.51 g/mol
LogP5.60
Rot. Bonds6

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

1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)piperidin-1-yl]propan-1-one (PubChem CID 51003599) has the molecular formula C28H31Cl2N7O and a molecular weight of 552.51 g/mol. Its IUPAC name is 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)piperidin-1-yl]propan-1-one
PubChem CID51003599
Molecular FormulaC28H31Cl2N7O
Molecular Weight552.51 g/mol
Exact Mass551.20
IUPAC Name1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)piperidin-1-yl]propan-1-one
SMILESCn1nc(C2CCN(CCC(=O)N3CCC[C@H]3c3nc4cc(Cl)c(Cl)cc4[nH]3)CC2)cc1-c1ccncc1
InChIInChI=1S/C28H31Cl2N7O/c1-35-26(19-4-9-31-10-5-19)17-22(34-35)18-6-12-36(13-7-18)14-8-27(38)37-11-2-3-25(37)28-32-23-15-20(29)21(30)16-24(23)33-28/h4-5,9-10,15-18,25H,2-3,6-8,11-14H2,1H3,(H,32,33)/t25-/m0/s1
InChIKeyUTOHWSYLKKQSIB-VWLOTQADSA-N
XLogP5.60
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.51
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)piperidin-1-yl]propan-1-one (CID 51003599) is 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)piperidin-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-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)piperidin-1-yl]propan-1-one is Cn1nc(C2CCN(CCC(=O)N3CCC[C@H]3c3nc4cc(Cl)c(Cl)cc4[nH]3)CC2)cc1-c1ccncc1.
What is the InChIKey of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)piperidin-1-yl]propan-1-one?
The InChIKey is UTOHWSYLKKQSIB-VWLOTQADSA-N. The full InChI is InChI=1S/C28H31Cl2N7O/c1-35-26(19-4-9-31-10-5-19)17-22(34-35)18-6-12-36(13-7-18)14-8-27(38)37-11-2-3-25(37)28-32-23-15-20(29)21(30)16-24(23)33-28/h4-5,9-10,15-18,25H,2-3,6-8,11-14H2,1H3,(H,32,33)/t25-/m0/s1.
What are the key properties of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)piperidin-1-yl]propan-1-one?
1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)piperidin-1-yl]propan-1-one has a molecular weight of 552.51 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(1-methyl-5-pyridin-4-ylpyrazol-3-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 51003599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).