1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[2-methyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one

C24H22F5N5O3S — CID 152888457

IUPAC1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[2-methyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one
SMILESCc1ncc(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1S(=O)(=O)c1ccc(F)cn1
InChIInChI=1S/C24H22F5N5O3S/c1-13-15(7-16(9-30-13)17-10-32-23(33-11-17)24(27,28)29)3-5-21(35)20-8-19(26)14(2)34(20)38(36,37)22-6-4-18(25)12-31-22/h4,6-7,9-12,14,19-20H,3,5,8H2,1-2H3/t14-,19+,20-/m0/s1
InChIKeyUCYUIZAJWXTSSY-KPOBHBOGSA-N
MW555.53 g/mol
LogP4.09
Rot. Bonds7

About 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[2-methyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one

1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[2-methyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one (PubChem CID 152888457) has the molecular formula C24H22F5N5O3S and a molecular weight of 555.53 g/mol. Its IUPAC name is 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[2-methyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[2-methyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one
PubChem CID152888457
Molecular FormulaC24H22F5N5O3S
Molecular Weight555.53 g/mol
Exact Mass555.14
IUPAC Name1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[2-methyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one
SMILESCc1ncc(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1S(=O)(=O)c1ccc(F)cn1
InChIInChI=1S/C24H22F5N5O3S/c1-13-15(7-16(9-30-13)17-10-32-23(33-11-17)24(27,28)29)3-5-21(35)20-8-19(26)14(2)34(20)38(36,37)22-6-4-18(25)12-31-22/h4,6-7,9-12,14,19-20H,3,5,8H2,1-2H3/t14-,19+,20-/m0/s1
InChIKeyUCYUIZAJWXTSSY-KPOBHBOGSA-N
XLogP4.09
TPSA106.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.53
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[2-methyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one?
The IUPAC name of 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[2-methyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one (CID 152888457) is 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[2-methyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[2-methyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one?
The canonical SMILES for 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[2-methyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one is Cc1ncc(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1S(=O)(=O)c1ccc(F)cn1.
What is the InChIKey of 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[2-methyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one?
The InChIKey is UCYUIZAJWXTSSY-KPOBHBOGSA-N. The full InChI is InChI=1S/C24H22F5N5O3S/c1-13-15(7-16(9-30-13)17-10-32-23(33-11-17)24(27,28)29)3-5-21(35)20-8-19(26)14(2)34(20)38(36,37)22-6-4-18(25)12-31-22/h4,6-7,9-12,14,19-20H,3,5,8H2,1-2H3/t14-,19+,20-/m0/s1.
What are the key properties of 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[2-methyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one?
1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[2-methyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one has a molecular weight of 555.53 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[2-methyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 152888457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).