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

C19H26FN5O3S — CID 90405616

IUPAC5-fluoro-4-methyl-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]pyridin-2-amine
SMILESCc1cc(N[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@H]2C2CCCCO2)ncc1F
InChIInChI=1S/C19H26FN5O3S/c1-13-7-18(21-8-15(13)20)23-16-10-25(9-14(16)17-5-3-4-6-28-17)29(26,27)19-11-24(2)12-22-19/h7-8,11-12,14,16-17H,3-6,9-10H2,1-2H3,(H,21,23)/t14-,16-,17?/m1/s1
InChIKeyAUBGFYHSZRWULX-IYNBXCLQSA-N
MW423.51 g/mol
LogP1.93
Rot. Bonds5

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

5-fluoro-4-methyl-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]pyridin-2-amine (PubChem CID 90405616) has the molecular formula C19H26FN5O3S and a molecular weight of 423.51 g/mol. Its IUPAC name is 5-fluoro-4-methyl-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-methyl-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]pyridin-2-amine
PubChem CID90405616
Molecular FormulaC19H26FN5O3S
Molecular Weight423.51 g/mol
Exact Mass423.17
IUPAC Name5-fluoro-4-methyl-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]pyridin-2-amine
SMILESCc1cc(N[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@H]2C2CCCCO2)ncc1F
InChIInChI=1S/C19H26FN5O3S/c1-13-7-18(21-8-15(13)20)23-16-10-25(9-14(16)17-5-3-4-6-28-17)29(26,27)19-11-24(2)12-22-19/h7-8,11-12,14,16-17H,3-6,9-10H2,1-2H3,(H,21,23)/t14-,16-,17?/m1/s1
InChIKeyAUBGFYHSZRWULX-IYNBXCLQSA-N
XLogP1.93
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-methyl-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]pyridin-2-amine?
The IUPAC name of 5-fluoro-4-methyl-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]pyridin-2-amine (CID 90405616) is 5-fluoro-4-methyl-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]pyridin-2-amine.
What is the SMILES notation for 5-fluoro-4-methyl-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]pyridin-2-amine?
The canonical SMILES for 5-fluoro-4-methyl-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]pyridin-2-amine is Cc1cc(N[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@H]2C2CCCCO2)ncc1F.
What is the InChIKey of 5-fluoro-4-methyl-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]pyridin-2-amine?
The InChIKey is AUBGFYHSZRWULX-IYNBXCLQSA-N. The full InChI is InChI=1S/C19H26FN5O3S/c1-13-7-18(21-8-15(13)20)23-16-10-25(9-14(16)17-5-3-4-6-28-17)29(26,27)19-11-24(2)12-22-19/h7-8,11-12,14,16-17H,3-6,9-10H2,1-2H3,(H,21,23)/t14-,16-,17?/m1/s1.
What are the key properties of 5-fluoro-4-methyl-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]pyridin-2-amine?
5-fluoro-4-methyl-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]pyridin-2-amine has a molecular weight of 423.51 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methyl-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]pyridin-2-amine is sourced from PubChem (CID 90405616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).