2-N-[1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

C17H21F4N7O — CID 171778604

IUPAC2-N-[1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn([C@@H]3CCN(C4COC4)C[C@H]3F)c2)ncc1C(F)(F)F
InChIInChI=1S/C17H21F4N7O/c1-22-15-12(17(19,20)21)5-23-16(26-15)25-10-4-24-28(6-10)14-2-3-27(7-13(14)18)11-8-29-9-11/h4-6,11,13-14H,2-3,7-9H2,1H3,(H2,22,23,25,26)/t13-,14-/m1/s1
InChIKeyGLGRLQYALAMNLE-ZIAGYGMSSA-N
MW415.40 g/mol
LogP2.46
Rot. Bonds5

About 2-N-[1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 171778604) has the molecular formula C17H21F4N7O and a molecular weight of 415.40 g/mol. Its IUPAC name is 2-N-[1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID171778604
Molecular FormulaC17H21F4N7O
Molecular Weight415.40 g/mol
Exact Mass415.17
IUPAC Name2-N-[1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn([C@@H]3CCN(C4COC4)C[C@H]3F)c2)ncc1C(F)(F)F
InChIInChI=1S/C17H21F4N7O/c1-22-15-12(17(19,20)21)5-23-16(26-15)25-10-4-24-28(6-10)14-2-3-27(7-13(14)18)11-8-29-9-11/h4-6,11,13-14H,2-3,7-9H2,1H3,(H2,22,23,25,26)/t13-,14-/m1/s1
InChIKeyGLGRLQYALAMNLE-ZIAGYGMSSA-N
XLogP2.46
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-N-[1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

Gne-9605
CID 76328936
2-N-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69081998
2-N-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69085771
4-N-methyl-2-N-[5-methyl-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093113
4-N-methyl-2-N-[5-methyl-1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281569
4-N-ethyl-2-N-[3-methyl-1-(3-methyloxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72190595
2-N-[1-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 76328935
5-methyl-N-(1-methylpyrazol-4-yl)-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-2-amine
CID 166626772
4-N-methyl-2-N-[3-methyl-1-(3-methyloxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72190591
US9932325, Example 28
CID 132244618
US9932325, Example 92
CID 132244654
US9932325, Example 202
CID 132244677

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 171778604) is 2-N-[1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cnn([C@@H]3CCN(C4COC4)C[C@H]3F)c2)ncc1C(F)(F)F.
What is the InChIKey of 2-N-[1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is GLGRLQYALAMNLE-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H21F4N7O/c1-22-15-12(17(19,20)21)5-23-16(26-15)25-10-4-24-28(6-10)14-2-3-27(7-13(14)18)11-8-29-9-11/h4-6,11,13-14H,2-3,7-9H2,1H3,(H2,22,23,25,26)/t13-,14-/m1/s1.
What are the key properties of 2-N-[1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 415.40 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 171778604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).