2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-3-amine

C24H20Cl2F3N5O — CID 57392617

IUPAC2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-3-amine
SMILESNc1cc(-c2ccc(OCC(F)(F)F)cc2)cnc1N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C24H20Cl2F3N5O/c25-16-9-19-20(10-17(16)26)33-22(32-19)21-2-1-7-34(21)23-18(30)8-14(11-31-23)13-3-5-15(6-4-13)35-12-24(27,28)29/h3-6,8-11,21H,1-2,7,12,30H2,(H,32,33)/t21-/m0/s1
InChIKeyDXVJLIKDWGNXEH-NRFANRHFSA-N
MW522.36 g/mol
LogP6.80
Rot. Bonds5

About 2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-3-amine

2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-3-amine (PubChem CID 57392617) has the molecular formula C24H20Cl2F3N5O and a molecular weight of 522.36 g/mol. Its IUPAC name is 2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-3-amine.

Molecular Properties

Compound Name2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-3-amine
PubChem CID57392617
Molecular FormulaC24H20Cl2F3N5O
Molecular Weight522.36 g/mol
Exact Mass521.10
IUPAC Name2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-3-amine
SMILESNc1cc(-c2ccc(OCC(F)(F)F)cc2)cnc1N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C24H20Cl2F3N5O/c25-16-9-19-20(10-17(16)26)33-22(32-19)21-2-1-7-34(21)23-18(30)8-14(11-31-23)13-3-5-15(6-4-13)35-12-24(27,28)29/h3-6,8-11,21H,1-2,7,12,30H2,(H,32,33)/t21-/m0/s1
InChIKeyDXVJLIKDWGNXEH-NRFANRHFSA-N
XLogP6.80
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.36
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-3-amine?
The IUPAC name of 2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-3-amine (CID 57392617) is 2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-3-amine.
What is the SMILES notation for 2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-3-amine?
The canonical SMILES for 2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-3-amine is Nc1cc(-c2ccc(OCC(F)(F)F)cc2)cnc1N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of 2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-3-amine?
The InChIKey is DXVJLIKDWGNXEH-NRFANRHFSA-N. The full InChI is InChI=1S/C24H20Cl2F3N5O/c25-16-9-19-20(10-17(16)26)33-22(32-19)21-2-1-7-34(21)23-18(30)8-14(11-31-23)13-3-5-15(6-4-13)35-12-24(27,28)29/h3-6,8-11,21H,1-2,7,12,30H2,(H,32,33)/t21-/m0/s1.
What are the key properties of 2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-3-amine?
2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-3-amine has a molecular weight of 522.36 g/mol, XLogP of 6.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-3-amine is sourced from PubChem (CID 57392617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).