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

C27H29Cl2N7O — CID 53326533

IUPAC1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCN1CCC(c2cc(-c3ccncc3)n[nH]2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C27H29Cl2N7O/c28-19-14-23-24(15-20(19)29)32-27(31-23)25-2-1-10-36(25)26(37)7-13-35-11-5-18(6-12-35)22-16-21(33-34-22)17-3-8-30-9-4-17/h3-4,8-9,14-16,18,25H,1-2,5-7,10-13H2,(H,31,32)(H,33,34)/t25-/m0/s1
InChIKeyQYBOAAZIUWOUMW-VWLOTQADSA-N
MW538.48 g/mol
LogP5.59
Rot. Bonds6

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

1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one (PubChem CID 53326533) has the molecular formula C27H29Cl2N7O and a molecular weight of 538.48 g/mol. Its IUPAC name is 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(3-pyridin-4-yl-1H-pyrazol-5-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-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
PubChem CID53326533
Molecular FormulaC27H29Cl2N7O
Molecular Weight538.48 g/mol
Exact Mass537.18
IUPAC Name1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCN1CCC(c2cc(-c3ccncc3)n[nH]2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C27H29Cl2N7O/c28-19-14-23-24(15-20(19)29)32-27(31-23)25-2-1-10-36(25)26(37)7-13-35-11-5-18(6-12-35)22-16-21(33-34-22)17-3-8-30-9-4-17/h3-4,8-9,14-16,18,25H,1-2,5-7,10-13H2,(H,31,32)(H,33,34)/t25-/m0/s1
InChIKeyQYBOAAZIUWOUMW-VWLOTQADSA-N
XLogP5.59
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.48
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one with MolForge

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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-(3-pyridin-4-yl-1H-pyrazol-5-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-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one (CID 53326533) is 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(3-pyridin-4-yl-1H-pyrazol-5-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-(3-pyridin-4-yl-1H-pyrazol-5-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-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one is O=C(CCN1CCC(c2cc(-c3ccncc3)n[nH]2)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-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one?
The InChIKey is QYBOAAZIUWOUMW-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29Cl2N7O/c28-19-14-23-24(15-20(19)29)32-27(31-23)25-2-1-10-36(25)26(37)7-13-35-11-5-18(6-12-35)22-16-21(33-34-22)17-3-8-30-9-4-17/h3-4,8-9,14-16,18,25H,1-2,5-7,10-13H2,(H,31,32)(H,33,34)/t25-/m0/s1.
What are the key properties of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one?
1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one has a molecular weight of 538.48 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 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-(3-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 53326533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).