2-(1,1-difluoroethyl)-5-[5-fluoro-4-[[(5S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]methyl]-2-pyridinyl]pyrimidine

C25H22F4N4O3S — CID 139564109

IUPAC2-(1,1-difluoroethyl)-5-[5-fluoro-4-[[(5S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]methyl]-2-pyridinyl]pyrimidine
SMILESC[C@H]1CCC(Cc2cc(-c3cnc(C(C)(F)F)nc3)ncc2F)N1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C25H22F4N4O3S/c1-14-3-5-19(33(14)37(34,35)23-10-16-7-18(26)4-6-22(16)36-23)8-15-9-21(30-13-20(15)27)17-11-31-24(32-12-17)25(2,28)29/h4,6-7,9-14,19H,3,5,8H2,1-2H3/t14-,19?/m0/s1
InChIKeyZJTVRHPCYMAILV-KTQQKIMGSA-N
MW534.54 g/mol
LogP5.46
Rot. Bonds6

About 2-(1,1-difluoroethyl)-5-[5-fluoro-4-[[(5S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]methyl]-2-pyridinyl]pyrimidine

2-(1,1-difluoroethyl)-5-[5-fluoro-4-[[(5S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]methyl]-2-pyridinyl]pyrimidine (PubChem CID 139564109) has the molecular formula C25H22F4N4O3S and a molecular weight of 534.54 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-5-[5-fluoro-4-[[(5S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]methyl]-2-pyridinyl]pyrimidine.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-5-[5-fluoro-4-[[(5S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]methyl]-2-pyridinyl]pyrimidine
PubChem CID139564109
Molecular FormulaC25H22F4N4O3S
Molecular Weight534.54 g/mol
Exact Mass534.13
IUPAC Name2-(1,1-difluoroethyl)-5-[5-fluoro-4-[[(5S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]methyl]-2-pyridinyl]pyrimidine
SMILESC[C@H]1CCC(Cc2cc(-c3cnc(C(C)(F)F)nc3)ncc2F)N1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C25H22F4N4O3S/c1-14-3-5-19(33(14)37(34,35)23-10-16-7-18(26)4-6-22(16)36-23)8-15-9-21(30-13-20(15)27)17-11-31-24(32-12-17)25(2,28)29/h4,6-7,9-14,19H,3,5,8H2,1-2H3/t14-,19?/m0/s1
InChIKeyZJTVRHPCYMAILV-KTQQKIMGSA-N
XLogP5.46
TPSA89.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.54
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-5-[5-fluoro-4-[[(5S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]methyl]-2-pyridinyl]pyrimidine?
The IUPAC name of 2-(1,1-difluoroethyl)-5-[5-fluoro-4-[[(5S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]methyl]-2-pyridinyl]pyrimidine (CID 139564109) is 2-(1,1-difluoroethyl)-5-[5-fluoro-4-[[(5S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]methyl]-2-pyridinyl]pyrimidine.
What is the SMILES notation for 2-(1,1-difluoroethyl)-5-[5-fluoro-4-[[(5S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]methyl]-2-pyridinyl]pyrimidine?
The canonical SMILES for 2-(1,1-difluoroethyl)-5-[5-fluoro-4-[[(5S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]methyl]-2-pyridinyl]pyrimidine is C[C@H]1CCC(Cc2cc(-c3cnc(C(C)(F)F)nc3)ncc2F)N1S(=O)(=O)c1cc2cc(F)ccc2o1.
What is the InChIKey of 2-(1,1-difluoroethyl)-5-[5-fluoro-4-[[(5S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]methyl]-2-pyridinyl]pyrimidine?
The InChIKey is ZJTVRHPCYMAILV-KTQQKIMGSA-N. The full InChI is InChI=1S/C25H22F4N4O3S/c1-14-3-5-19(33(14)37(34,35)23-10-16-7-18(26)4-6-22(16)36-23)8-15-9-21(30-13-20(15)27)17-11-31-24(32-12-17)25(2,28)29/h4,6-7,9-14,19H,3,5,8H2,1-2H3/t14-,19?/m0/s1.
What are the key properties of 2-(1,1-difluoroethyl)-5-[5-fluoro-4-[[(5S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]methyl]-2-pyridinyl]pyrimidine?
2-(1,1-difluoroethyl)-5-[5-fluoro-4-[[(5S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]methyl]-2-pyridinyl]pyrimidine has a molecular weight of 534.54 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-5-[5-fluoro-4-[[(5S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-5-methylpyrrolidin-2-yl]methyl]-2-pyridinyl]pyrimidine is sourced from PubChem (CID 139564109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).