N-[4-(1,1-difluoroethyl)-2-pyridinyl]-6-(3,3-difluoropyrrolidin-1-yl)-4-[1-(oxetan-3-yl)azetidin-3-yl]pyridin-2-amine

C22H25F4N5O — CID 163555024

IUPACN-[4-(1,1-difluoroethyl)-2-pyridinyl]-6-(3,3-difluoropyrrolidin-1-yl)-4-[1-(oxetan-3-yl)azetidin-3-yl]pyridin-2-amine
SMILESCC(F)(F)c1ccnc(Nc2cc(C3CN(C4COC4)C3)cc(N3CCC(F)(F)C3)n2)c1
InChIInChI=1S/C22H25F4N5O/c1-21(23,24)16-2-4-27-18(8-16)28-19-6-14(15-9-31(10-15)17-11-32-12-17)7-20(29-19)30-5-3-22(25,26)13-30/h2,4,6-8,15,17H,3,5,9-13H2,1H3,(H,27,28,29)
InChIKeyFMHHEWVHMYLCKU-UHFFFAOYSA-N
MW451.47 g/mol
LogP3.98
Rot. Bonds6

About N-[4-(1,1-difluoroethyl)-2-pyridinyl]-6-(3,3-difluoropyrrolidin-1-yl)-4-[1-(oxetan-3-yl)azetidin-3-yl]pyridin-2-amine

N-[4-(1,1-difluoroethyl)-2-pyridinyl]-6-(3,3-difluoropyrrolidin-1-yl)-4-[1-(oxetan-3-yl)azetidin-3-yl]pyridin-2-amine (PubChem CID 163555024) has the molecular formula C22H25F4N5O and a molecular weight of 451.47 g/mol. Its IUPAC name is N-[4-(1,1-difluoroethyl)-2-pyridinyl]-6-(3,3-difluoropyrrolidin-1-yl)-4-[1-(oxetan-3-yl)azetidin-3-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-[4-(1,1-difluoroethyl)-2-pyridinyl]-6-(3,3-difluoropyrrolidin-1-yl)-4-[1-(oxetan-3-yl)azetidin-3-yl]pyridin-2-amine
PubChem CID163555024
Molecular FormulaC22H25F4N5O
Molecular Weight451.47 g/mol
Exact Mass451.20
IUPAC NameN-[4-(1,1-difluoroethyl)-2-pyridinyl]-6-(3,3-difluoropyrrolidin-1-yl)-4-[1-(oxetan-3-yl)azetidin-3-yl]pyridin-2-amine
SMILESCC(F)(F)c1ccnc(Nc2cc(C3CN(C4COC4)C3)cc(N3CCC(F)(F)C3)n2)c1
InChIInChI=1S/C22H25F4N5O/c1-21(23,24)16-2-4-27-18(8-16)28-19-6-14(15-9-31(10-15)17-11-32-12-17)7-20(29-19)30-5-3-22(25,26)13-30/h2,4,6-8,15,17H,3,5,9-13H2,1H3,(H,27,28,29)
InChIKeyFMHHEWVHMYLCKU-UHFFFAOYSA-N
XLogP3.98
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-(1,1-difluoroethyl)-2-pyridinyl]-6-(3,3-difluoropyrrolidin-1-yl)-4-[1-(oxetan-3-yl)azetidin-3-yl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1-difluoroethyl)-2-pyridinyl]-6-(3,3-difluoropyrrolidin-1-yl)-4-[1-(oxetan-3-yl)azetidin-3-yl]pyridin-2-amine?
The IUPAC name of N-[4-(1,1-difluoroethyl)-2-pyridinyl]-6-(3,3-difluoropyrrolidin-1-yl)-4-[1-(oxetan-3-yl)azetidin-3-yl]pyridin-2-amine (CID 163555024) is N-[4-(1,1-difluoroethyl)-2-pyridinyl]-6-(3,3-difluoropyrrolidin-1-yl)-4-[1-(oxetan-3-yl)azetidin-3-yl]pyridin-2-amine.
What is the SMILES notation for N-[4-(1,1-difluoroethyl)-2-pyridinyl]-6-(3,3-difluoropyrrolidin-1-yl)-4-[1-(oxetan-3-yl)azetidin-3-yl]pyridin-2-amine?
The canonical SMILES for N-[4-(1,1-difluoroethyl)-2-pyridinyl]-6-(3,3-difluoropyrrolidin-1-yl)-4-[1-(oxetan-3-yl)azetidin-3-yl]pyridin-2-amine is CC(F)(F)c1ccnc(Nc2cc(C3CN(C4COC4)C3)cc(N3CCC(F)(F)C3)n2)c1.
What is the InChIKey of N-[4-(1,1-difluoroethyl)-2-pyridinyl]-6-(3,3-difluoropyrrolidin-1-yl)-4-[1-(oxetan-3-yl)azetidin-3-yl]pyridin-2-amine?
The InChIKey is FMHHEWVHMYLCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N5O/c1-21(23,24)16-2-4-27-18(8-16)28-19-6-14(15-9-31(10-15)17-11-32-12-17)7-20(29-19)30-5-3-22(25,26)13-30/h2,4,6-8,15,17H,3,5,9-13H2,1H3,(H,27,28,29).
What are the key properties of N-[4-(1,1-difluoroethyl)-2-pyridinyl]-6-(3,3-difluoropyrrolidin-1-yl)-4-[1-(oxetan-3-yl)azetidin-3-yl]pyridin-2-amine?
N-[4-(1,1-difluoroethyl)-2-pyridinyl]-6-(3,3-difluoropyrrolidin-1-yl)-4-[1-(oxetan-3-yl)azetidin-3-yl]pyridin-2-amine has a molecular weight of 451.47 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1-difluoroethyl)-2-pyridinyl]-6-(3,3-difluoropyrrolidin-1-yl)-4-[1-(oxetan-3-yl)azetidin-3-yl]pyridin-2-amine is sourced from PubChem (CID 163555024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).