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

C20H22FN5O2S — CID 90404667

IUPAC5-fluoro-4-methyl-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]pyridin-2-amine
SMILESCc1cc(N[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2c2ccccc2)ncc1F
InChIInChI=1S/C20H22FN5O2S/c1-14-8-19(22-9-17(14)21)24-18-11-26(10-16(18)15-6-4-3-5-7-15)29(27,28)20-12-25(2)13-23-20/h3-9,12-13,16,18H,10-11H2,1-2H3,(H,22,24)/t16-,18+/m1/s1
InChIKeyRPFHEZHGFSDZAL-AEFFLSMTSA-N
MW415.49 g/mol
LogP2.53
Rot. Bonds5

About 5-fluoro-4-methyl-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]pyridin-2-amine

5-fluoro-4-methyl-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]pyridin-2-amine (PubChem CID 90404667) has the molecular formula C20H22FN5O2S and a molecular weight of 415.49 g/mol. Its IUPAC name is 5-fluoro-4-methyl-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-methyl-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]pyridin-2-amine
PubChem CID90404667
Molecular FormulaC20H22FN5O2S
Molecular Weight415.49 g/mol
Exact Mass415.15
IUPAC Name5-fluoro-4-methyl-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]pyridin-2-amine
SMILESCc1cc(N[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2c2ccccc2)ncc1F
InChIInChI=1S/C20H22FN5O2S/c1-14-8-19(22-9-17(14)21)24-18-11-26(10-16(18)15-6-4-3-5-7-15)29(27,28)20-12-25(2)13-23-20/h3-9,12-13,16,18H,10-11H2,1-2H3,(H,22,24)/t16-,18+/m1/s1
InChIKeyRPFHEZHGFSDZAL-AEFFLSMTSA-N
XLogP2.53
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-methyl-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]pyridin-2-amine?
The IUPAC name of 5-fluoro-4-methyl-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]pyridin-2-amine (CID 90404667) is 5-fluoro-4-methyl-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]pyridin-2-amine.
What is the SMILES notation for 5-fluoro-4-methyl-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]pyridin-2-amine?
The canonical SMILES for 5-fluoro-4-methyl-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]pyridin-2-amine is Cc1cc(N[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2c2ccccc2)ncc1F.
What is the InChIKey of 5-fluoro-4-methyl-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]pyridin-2-amine?
The InChIKey is RPFHEZHGFSDZAL-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H22FN5O2S/c1-14-8-19(22-9-17(14)21)24-18-11-26(10-16(18)15-6-4-3-5-7-15)29(27,28)20-12-25(2)13-23-20/h3-9,12-13,16,18H,10-11H2,1-2H3,(H,22,24)/t16-,18+/m1/s1.
What are the key properties of 5-fluoro-4-methyl-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]pyridin-2-amine?
5-fluoro-4-methyl-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]pyridin-2-amine has a molecular weight of 415.49 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methyl-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]pyridin-2-amine is sourced from PubChem (CID 90404667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).