6-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]pyridin-2-amine

C19H20FN5O2S — CID 90405588

IUPAC6-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]pyridin-2-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(F)n3)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C19H20FN5O2S/c1-24-12-19(21-13-24)28(26,27)25-10-15(14-6-3-2-4-7-14)16(11-25)22-18-9-5-8-17(20)23-18/h2-9,12-13,15-16H,10-11H2,1H3,(H,22,23)/t15-,16+/m0/s1
InChIKeyPCSVHNIKKXTMER-JKSUJKDBSA-N
MW401.47 g/mol
LogP2.22
Rot. Bonds5

About 6-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]pyridin-2-amine

6-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]pyridin-2-amine (PubChem CID 90405588) has the molecular formula C19H20FN5O2S and a molecular weight of 401.47 g/mol. Its IUPAC name is 6-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name6-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]pyridin-2-amine
PubChem CID90405588
Molecular FormulaC19H20FN5O2S
Molecular Weight401.47 g/mol
Exact Mass401.13
IUPAC Name6-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]pyridin-2-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(F)n3)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C19H20FN5O2S/c1-24-12-19(21-13-24)28(26,27)25-10-15(14-6-3-2-4-7-14)16(11-25)22-18-9-5-8-17(20)23-18/h2-9,12-13,15-16H,10-11H2,1H3,(H,22,23)/t15-,16+/m0/s1
InChIKeyPCSVHNIKKXTMER-JKSUJKDBSA-N
XLogP2.22
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]pyridin-2-amine?
The IUPAC name of 6-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]pyridin-2-amine (CID 90405588) is 6-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]pyridin-2-amine.
What is the SMILES notation for 6-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]pyridin-2-amine?
The canonical SMILES for 6-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]pyridin-2-amine is Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3cccc(F)n3)[C@H](c3ccccc3)C2)c1.
What is the InChIKey of 6-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]pyridin-2-amine?
The InChIKey is PCSVHNIKKXTMER-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H20FN5O2S/c1-24-12-19(21-13-24)28(26,27)25-10-15(14-6-3-2-4-7-14)16(11-25)22-18-9-5-8-17(20)23-18/h2-9,12-13,15-16H,10-11H2,1H3,(H,22,23)/t15-,16+/m0/s1.
What are the key properties of 6-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]pyridin-2-amine?
6-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]pyridin-2-amine has a molecular weight of 401.47 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]pyridin-2-amine is sourced from PubChem (CID 90405588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).