3,3,3-trifluoro-N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide

C22H20F4N6OS — CID 66921609

IUPAC3,3,3-trifluoro-N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESO=C(CC(F)(F)F)Nc1ccc(Sc2nc(Nc3ccccn3)cc(N3CCC(F)C3)n2)cc1
InChIInChI=1S/C22H20F4N6OS/c23-14-8-10-32(13-14)19-11-18(29-17-3-1-2-9-27-17)30-21(31-19)34-16-6-4-15(5-7-16)28-20(33)12-22(24,25)26/h1-7,9,11,14H,8,10,12-13H2,(H,28,33)(H,27,29,30,31)
InChIKeyYFWOQNJXCPETQF-UHFFFAOYSA-N
MW492.50 g/mol
LogP5.21
Rot. Bonds7

About 3,3,3-trifluoro-N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide

3,3,3-trifluoro-N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 66921609) has the molecular formula C22H20F4N6OS and a molecular weight of 492.50 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide
PubChem CID66921609
Molecular FormulaC22H20F4N6OS
Molecular Weight492.50 g/mol
Exact Mass492.14
IUPAC Name3,3,3-trifluoro-N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESO=C(CC(F)(F)F)Nc1ccc(Sc2nc(Nc3ccccn3)cc(N3CCC(F)C3)n2)cc1
InChIInChI=1S/C22H20F4N6OS/c23-14-8-10-32(13-14)19-11-18(29-17-3-1-2-9-27-17)30-21(31-19)34-16-6-4-15(5-7-16)28-20(33)12-22(24,25)26/h1-7,9,11,14H,8,10,12-13H2,(H,28,33)(H,27,29,30,31)
InChIKeyYFWOQNJXCPETQF-UHFFFAOYSA-N
XLogP5.21
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide (CID 66921609) is 3,3,3-trifluoro-N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide is O=C(CC(F)(F)F)Nc1ccc(Sc2nc(Nc3ccccn3)cc(N3CCC(F)C3)n2)cc1.
What is the InChIKey of 3,3,3-trifluoro-N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide?
The InChIKey is YFWOQNJXCPETQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N6OS/c23-14-8-10-32(13-14)19-11-18(29-17-3-1-2-9-27-17)30-21(31-19)34-16-6-4-15(5-7-16)28-20(33)12-22(24,25)26/h1-7,9,11,14H,8,10,12-13H2,(H,28,33)(H,27,29,30,31).
What are the key properties of 3,3,3-trifluoro-N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide?
3,3,3-trifluoro-N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 492.50 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-(pyridin-2-ylamino)pyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 66921609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).