(2R)-1-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-3-fluoro-2-pyridinyl]pyrrolidine-2-carbonitrile

C23H19Cl2F2N7O — CID 167156126

IUPAC(2R)-1-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-3-fluoro-2-pyridinyl]pyrrolidine-2-carbonitrile
SMILES[H]/N=C(\c1cnc(N2CCC[C@@H]2C#N)c(F)c1)c1cc(O[C@H](N)c2c(Cl)cncc2Cl)c(F)cc1N
InChIInChI=1S/C23H19Cl2F2N7O/c24-14-9-32-10-15(25)20(14)22(31)35-19-5-13(18(29)6-16(19)26)21(30)11-4-17(27)23(33-8-11)34-3-1-2-12(34)7-28/h4-6,8-10,12,22,30H,1-3,29,31H2/b30-21+/t12-,22+/m1/s1
InChIKeyFSRGVQYOSQHYON-PIFZUVNBSA-N
MW518.36 g/mol
LogP4.59
Rot. Bonds6

About (2R)-1-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-3-fluoro-2-pyridinyl]pyrrolidine-2-carbonitrile

(2R)-1-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-3-fluoro-2-pyridinyl]pyrrolidine-2-carbonitrile (PubChem CID 167156126) has the molecular formula C23H19Cl2F2N7O and a molecular weight of 518.36 g/mol. Its IUPAC name is (2R)-1-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-3-fluoro-2-pyridinyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2R)-1-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-3-fluoro-2-pyridinyl]pyrrolidine-2-carbonitrile
PubChem CID167156126
Molecular FormulaC23H19Cl2F2N7O
Molecular Weight518.36 g/mol
Exact Mass517.10
IUPAC Name(2R)-1-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-3-fluoro-2-pyridinyl]pyrrolidine-2-carbonitrile
SMILES[H]/N=C(\c1cnc(N2CCC[C@@H]2C#N)c(F)c1)c1cc(O[C@H](N)c2c(Cl)cncc2Cl)c(F)cc1N
InChIInChI=1S/C23H19Cl2F2N7O/c24-14-9-32-10-15(25)20(14)22(31)35-19-5-13(18(29)6-16(19)26)21(30)11-4-17(27)23(33-8-11)34-3-1-2-12(34)7-28/h4-6,8-10,12,22,30H,1-3,29,31H2/b30-21+/t12-,22+/m1/s1
InChIKeyFSRGVQYOSQHYON-PIFZUVNBSA-N
XLogP4.59
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.36
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 (2R)-1-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-3-fluoro-2-pyridinyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2R)-1-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-3-fluoro-2-pyridinyl]pyrrolidine-2-carbonitrile (CID 167156126) is (2R)-1-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-3-fluoro-2-pyridinyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2R)-1-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-3-fluoro-2-pyridinyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2R)-1-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-3-fluoro-2-pyridinyl]pyrrolidine-2-carbonitrile is [H]/N=C(\c1cnc(N2CCC[C@@H]2C#N)c(F)c1)c1cc(O[C@H](N)c2c(Cl)cncc2Cl)c(F)cc1N.
What is the InChIKey of (2R)-1-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-3-fluoro-2-pyridinyl]pyrrolidine-2-carbonitrile?
The InChIKey is FSRGVQYOSQHYON-PIFZUVNBSA-N. The full InChI is InChI=1S/C23H19Cl2F2N7O/c24-14-9-32-10-15(25)20(14)22(31)35-19-5-13(18(29)6-16(19)26)21(30)11-4-17(27)23(33-8-11)34-3-1-2-12(34)7-28/h4-6,8-10,12,22,30H,1-3,29,31H2/b30-21+/t12-,22+/m1/s1.
What are the key properties of (2R)-1-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-3-fluoro-2-pyridinyl]pyrrolidine-2-carbonitrile?
(2R)-1-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-3-fluoro-2-pyridinyl]pyrrolidine-2-carbonitrile has a molecular weight of 518.36 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-3-fluoro-2-pyridinyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 167156126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).