2-(3,3-difluoroazetidin-1-yl)-6-[1-(3H-pyrrol-5-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine

C22H22F5N7 — CID 148939649

IUPAC2-(3,3-difluoroazetidin-1-yl)-6-[1-(3H-pyrrol-5-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESFC1(F)CN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCN(CC4=CCC=N4)C3)n2)C1
InChIInChI=1S/C22H22F5N7/c23-21(24)12-34(13-21)20-30-17(14-4-7-33(10-14)11-16-2-1-5-28-16)9-19(32-20)31-18-8-15(3-6-29-18)22(25,26)27/h2-3,5-6,8-9,14H,1,4,7,10-13H2,(H,29,30,31,32)
InChIKeyPNQKWDKCXJZAHD-UHFFFAOYSA-N
MW479.46 g/mol
LogP4.24
Rot. Bonds6

About 2-(3,3-difluoroazetidin-1-yl)-6-[1-(3H-pyrrol-5-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine

2-(3,3-difluoroazetidin-1-yl)-6-[1-(3H-pyrrol-5-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine (PubChem CID 148939649) has the molecular formula C22H22F5N7 and a molecular weight of 479.46 g/mol. Its IUPAC name is 2-(3,3-difluoroazetidin-1-yl)-6-[1-(3H-pyrrol-5-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(3,3-difluoroazetidin-1-yl)-6-[1-(3H-pyrrol-5-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
PubChem CID148939649
Molecular FormulaC22H22F5N7
Molecular Weight479.46 g/mol
Exact Mass479.19
IUPAC Name2-(3,3-difluoroazetidin-1-yl)-6-[1-(3H-pyrrol-5-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESFC1(F)CN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCN(CC4=CCC=N4)C3)n2)C1
InChIInChI=1S/C22H22F5N7/c23-21(24)12-34(13-21)20-30-17(14-4-7-33(10-14)11-16-2-1-5-28-16)9-19(32-20)31-18-8-15(3-6-29-18)22(25,26)27/h2-3,5-6,8-9,14H,1,4,7,10-13H2,(H,29,30,31,32)
InChIKeyPNQKWDKCXJZAHD-UHFFFAOYSA-N
XLogP4.24
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(3,3-difluoroazetidin-1-yl)-6-[1-(3H-pyrrol-5-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine with MolForge

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Related Compounds

2-(3,3-dimethylazetidin-1-yl)-6-[1-[(2-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
CID 123767414
1-[4-[2-(3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 155001360
2-(3,3-difluoropyrrolidin-1-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
CID 141417445
2-(3,3-difluoropyrrolidin-1-yl)-6-piperidin-4-yl-N-(4-propan-2-yl-2-pyridinyl)pyrimidin-4-amine;ethane;2-[(2R)-2-methylpyrrolidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
CID 144740207
2-(2-oxa-5-azabicyclo[2.2.1]hept-3-en-5-yl)-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
CID 134170533
1-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-2,2-difluoroethanone
CID 140702103
2-[(3R)-3-fluorocyclopentyl]-6-(1-methylpiperidin-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
CID 134434319
2-hydroxy-1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 118740118
N-[4-[amino(difluoro)methyl]-2-pyridinyl]-2-(2-methylpyrazol-3-yl)-6-[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]pyrimidin-4-amine
CID 155001355
4-[1-(2-fluoroethyl)piperidin-4-yl]-6-[(2R)-2-methylpyrrolidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine
CID 90032623
6-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-2-methyl-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine
CID 86342240
4-[1-(oxetan-3-yl)piperidin-4-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine
CID 90067501

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoroazetidin-1-yl)-6-[1-(3H-pyrrol-5-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The IUPAC name of 2-(3,3-difluoroazetidin-1-yl)-6-[1-(3H-pyrrol-5-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine (CID 148939649) is 2-(3,3-difluoroazetidin-1-yl)-6-[1-(3H-pyrrol-5-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for 2-(3,3-difluoroazetidin-1-yl)-6-[1-(3H-pyrrol-5-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for 2-(3,3-difluoroazetidin-1-yl)-6-[1-(3H-pyrrol-5-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine is FC1(F)CN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCN(CC4=CCC=N4)C3)n2)C1.
What is the InChIKey of 2-(3,3-difluoroazetidin-1-yl)-6-[1-(3H-pyrrol-5-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The InChIKey is PNQKWDKCXJZAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F5N7/c23-21(24)12-34(13-21)20-30-17(14-4-7-33(10-14)11-16-2-1-5-28-16)9-19(32-20)31-18-8-15(3-6-29-18)22(25,26)27/h2-3,5-6,8-9,14H,1,4,7,10-13H2,(H,29,30,31,32).
What are the key properties of 2-(3,3-difluoroazetidin-1-yl)-6-[1-(3H-pyrrol-5-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
2-(3,3-difluoroazetidin-1-yl)-6-[1-(3H-pyrrol-5-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 479.46 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoroazetidin-1-yl)-6-[1-(3H-pyrrol-5-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 148939649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).