1-[(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one

C22H18F5N5O3S — CID 148515037

IUPAC1-[(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
SMILESO=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1cncc(F)c1
InChIInChI=1S/C22H18F5N5O3S/c23-14-5-17(10-28-9-14)36(34,35)32-11-15(24)6-19(32)20(33)3-2-16-7-18(31-12-30-16)13-1-4-21(29-8-13)22(25,26)27/h1,4-5,7-10,12,15,19H,2-3,6,11H2/t15-,19+/m1/s1
InChIKeyMNGPVDHXWBSLDW-BEFAXECRSA-N
MW527.48 g/mol
LogP3.39
Rot. Bonds7

About 1-[(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one

1-[(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one (PubChem CID 148515037) has the molecular formula C22H18F5N5O3S and a molecular weight of 527.48 g/mol. Its IUPAC name is 1-[(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
PubChem CID148515037
Molecular FormulaC22H18F5N5O3S
Molecular Weight527.48 g/mol
Exact Mass527.11
IUPAC Name1-[(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
SMILESO=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1cncc(F)c1
InChIInChI=1S/C22H18F5N5O3S/c23-14-5-17(10-28-9-14)36(34,35)32-11-15(24)6-19(32)20(33)3-2-16-7-18(31-12-30-16)13-1-4-21(29-8-13)22(25,26)27/h1,4-5,7-10,12,15,19H,2-3,6,11H2/t15-,19+/m1/s1
InChIKeyMNGPVDHXWBSLDW-BEFAXECRSA-N
XLogP3.39
TPSA106.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.48
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one?
The IUPAC name of 1-[(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one (CID 148515037) is 1-[(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one.
What is the SMILES notation for 1-[(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one?
The canonical SMILES for 1-[(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one is O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1cncc(F)c1.
What is the InChIKey of 1-[(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one?
The InChIKey is MNGPVDHXWBSLDW-BEFAXECRSA-N. The full InChI is InChI=1S/C22H18F5N5O3S/c23-14-5-17(10-28-9-14)36(34,35)32-11-15(24)6-19(32)20(33)3-2-16-7-18(31-12-30-16)13-1-4-21(29-8-13)22(25,26)27/h1,4-5,7-10,12,15,19H,2-3,6,11H2/t15-,19+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one?
1-[(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one has a molecular weight of 527.48 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-fluoro-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 148515037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).