5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-pyrrolidin-1-ylbenzonitrile

C24H21Cl2FN6O — CID 164566076

IUPAC5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-pyrrolidin-1-ylbenzonitrile
SMILES[H]/N=C(\c1ccc(N2CCCC2)c(C#N)c1)c1cc(O[C@H](N)c2c(Cl)cncc2Cl)c(F)cc1N
InChIInChI=1S/C24H21Cl2FN6O/c25-16-11-32-12-17(26)22(16)24(31)34-21-8-15(19(29)9-18(21)27)23(30)13-3-4-20(14(7-13)10-28)33-5-1-2-6-33/h3-4,7-9,11-12,24,30H,1-2,5-6,29,31H2/b30-23+/t24-/m0/s1
InChIKeyTVCKKPOMOUDBNP-SWWPGYFCSA-N
MW499.38 g/mol
LogP5.03
Rot. Bonds6

About 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-pyrrolidin-1-ylbenzonitrile

5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-pyrrolidin-1-ylbenzonitrile (PubChem CID 164566076) has the molecular formula C24H21Cl2FN6O and a molecular weight of 499.38 g/mol. Its IUPAC name is 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-pyrrolidin-1-ylbenzonitrile.

Molecular Properties

Compound Name5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-pyrrolidin-1-ylbenzonitrile
PubChem CID164566076
Molecular FormulaC24H21Cl2FN6O
Molecular Weight499.38 g/mol
Exact Mass498.11
IUPAC Name5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-pyrrolidin-1-ylbenzonitrile
SMILES[H]/N=C(\c1ccc(N2CCCC2)c(C#N)c1)c1cc(O[C@H](N)c2c(Cl)cncc2Cl)c(F)cc1N
InChIInChI=1S/C24H21Cl2FN6O/c25-16-11-32-12-17(26)22(16)24(31)34-21-8-15(19(29)9-18(21)27)23(30)13-3-4-20(14(7-13)10-28)33-5-1-2-6-33/h3-4,7-9,11-12,24,30H,1-2,5-6,29,31H2/b30-23+/t24-/m0/s1
InChIKeyTVCKKPOMOUDBNP-SWWPGYFCSA-N
XLogP5.03
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.38
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-pyrrolidin-1-ylbenzonitrile?
The IUPAC name of 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-pyrrolidin-1-ylbenzonitrile (CID 164566076) is 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-pyrrolidin-1-ylbenzonitrile.
What is the SMILES notation for 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-pyrrolidin-1-ylbenzonitrile?
The canonical SMILES for 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-pyrrolidin-1-ylbenzonitrile is [H]/N=C(\c1ccc(N2CCCC2)c(C#N)c1)c1cc(O[C@H](N)c2c(Cl)cncc2Cl)c(F)cc1N.
What is the InChIKey of 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-pyrrolidin-1-ylbenzonitrile?
The InChIKey is TVCKKPOMOUDBNP-SWWPGYFCSA-N. The full InChI is InChI=1S/C24H21Cl2FN6O/c25-16-11-32-12-17(26)22(16)24(31)34-21-8-15(19(29)9-18(21)27)23(30)13-3-4-20(14(7-13)10-28)33-5-1-2-6-33/h3-4,7-9,11-12,24,30H,1-2,5-6,29,31H2/b30-23+/t24-/m0/s1.
What are the key properties of 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-pyrrolidin-1-ylbenzonitrile?
5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-pyrrolidin-1-ylbenzonitrile has a molecular weight of 499.38 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-pyrrolidin-1-ylbenzonitrile is sourced from PubChem (CID 164566076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).