5-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrol-3-amine;pyridine

C21H21F4N3O4S — CID 174888775

IUPAC5-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrol-3-amine;pyridine
SMILESNc1cc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2F)n(C[C@@H]2CCOC2)c1.c1ccncc1
InChIInChI=1S/C16H16F4N2O4S.C5H5N/c17-13-6-12(26-16(18,19)20)1-2-14(13)27(23,24)15-5-11(21)8-22(15)7-10-3-4-25-9-10;1-2-4-6-5-3-1/h1-2,5-6,8,10H,3-4,7,9,21H2;1-5H/t10-;/m0./s1
InChIKeyNOYMNIPCWXCISZ-PPHPATTJSA-N
MW487.48 g/mol
LogP4.06
Rot. Bonds5

About 5-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrol-3-amine;pyridine

5-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrol-3-amine;pyridine (PubChem CID 174888775) has the molecular formula C21H21F4N3O4S and a molecular weight of 487.48 g/mol. Its IUPAC name is 5-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrol-3-amine;pyridine.

Molecular Properties

Compound Name5-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrol-3-amine;pyridine
PubChem CID174888775
Molecular FormulaC21H21F4N3O4S
Molecular Weight487.48 g/mol
Exact Mass487.12
IUPAC Name5-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrol-3-amine;pyridine
SMILESNc1cc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2F)n(C[C@@H]2CCOC2)c1.c1ccncc1
InChIInChI=1S/C16H16F4N2O4S.C5H5N/c17-13-6-12(26-16(18,19)20)1-2-14(13)27(23,24)15-5-11(21)8-22(15)7-10-3-4-25-9-10;1-2-4-6-5-3-1/h1-2,5-6,8,10H,3-4,7,9,21H2;1-5H/t10-;/m0./s1
InChIKeyNOYMNIPCWXCISZ-PPHPATTJSA-N
XLogP4.06
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonylpyridin-3-amine
CID 150115631
(2S)-3-[(3S)-oxolan-3-yl]-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
CID 170430238
carbon dioxide;N-[1-(oxolan-3-ylmethyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine
CID 158516149
5-amino-2-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61116313
2-[4-(aminomethyl)piperidin-1-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 18678680
4-tert-butyl-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-N-(oxan-4-yl)benzenesulfonamide
CID 70645811
3-[[(3R)-oxan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one
CID 154613042
N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90622431
2,6-difluoro-1-N-(oxolan-3-ylmethyl)benzene-1,4-diamine
CID 62823821
4-N-[(3-amino-2-methylphenyl)methyl]-6,8-difluoro-2-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid
CID 167958445
4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidine
CID 133336067
5-bromo-6-fluoro-1-(oxolan-3-ylmethyl)benzimidazol-2-amine
CID 66087092

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrol-3-amine;pyridine?
The IUPAC name of 5-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrol-3-amine;pyridine (CID 174888775) is 5-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrol-3-amine;pyridine.
What is the SMILES notation for 5-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrol-3-amine;pyridine?
The canonical SMILES for 5-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrol-3-amine;pyridine is Nc1cc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2F)n(C[C@@H]2CCOC2)c1.c1ccncc1.
What is the InChIKey of 5-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrol-3-amine;pyridine?
The InChIKey is NOYMNIPCWXCISZ-PPHPATTJSA-N. The full InChI is InChI=1S/C16H16F4N2O4S.C5H5N/c17-13-6-12(26-16(18,19)20)1-2-14(13)27(23,24)15-5-11(21)8-22(15)7-10-3-4-25-9-10;1-2-4-6-5-3-1/h1-2,5-6,8,10H,3-4,7,9,21H2;1-5H/t10-;/m0./s1.
What are the key properties of 5-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrol-3-amine;pyridine?
5-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrol-3-amine;pyridine has a molecular weight of 487.48 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(trifluoromethoxy)phenyl]sulfonyl-1-[[(3S)-oxolan-3-yl]methyl]pyrrol-3-amine;pyridine is sourced from PubChem (CID 174888775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).