1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]ethanone

C22H24F5N5O — CID 90067588

IUPAC1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCC(F)(F)C3)c2)CC1
InChIInChI=1S/C22H24F5N5O/c1-14(33)31-7-3-15(4-8-31)16-10-19(29-18-12-17(2-6-28-18)22(25,26)27)30-20(11-16)32-9-5-21(23,24)13-32/h2,6,10-12,15H,3-5,7-9,13H2,1H3,(H,28,29,30)
InChIKeyOTWFDDLIAWFRHM-UHFFFAOYSA-N
MW469.46 g/mol
LogP4.81
Rot. Bonds4

About 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]ethanone

1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]ethanone (PubChem CID 90067588) has the molecular formula C22H24F5N5O and a molecular weight of 469.46 g/mol. Its IUPAC name is 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]ethanone
PubChem CID90067588
Molecular FormulaC22H24F5N5O
Molecular Weight469.46 g/mol
Exact Mass469.19
IUPAC Name1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCC(F)(F)C3)c2)CC1
InChIInChI=1S/C22H24F5N5O/c1-14(33)31-7-3-15(4-8-31)16-10-19(29-18-12-17(2-6-28-18)22(25,26)27)30-20(11-16)32-9-5-21(23,24)13-32/h2,6,10-12,15H,3-5,7-9,13H2,1H3,(H,28,29,30)
InChIKeyOTWFDDLIAWFRHM-UHFFFAOYSA-N
XLogP4.81
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]ethanone (CID 90067588) is 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCC(F)(F)C3)c2)CC1.
What is the InChIKey of 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]ethanone?
The InChIKey is OTWFDDLIAWFRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F5N5O/c1-14(33)31-7-3-15(4-8-31)16-10-19(29-18-12-17(2-6-28-18)22(25,26)27)30-20(11-16)32-9-5-21(23,24)13-32/h2,6,10-12,15H,3-5,7-9,13H2,1H3,(H,28,29,30).
What are the key properties of 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]ethanone?
1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]ethanone has a molecular weight of 469.46 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 90067588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).