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

C17H23F4N7 — CID 171778589

IUPAC2-N-[1-[(3R,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn([C@@H]3CCN(C(C)C)C[C@H]3F)c2)ncc1C(F)(F)F
InChIInChI=1S/C17H23F4N7/c1-10(2)27-5-4-14(13(18)9-27)28-8-11(6-24-28)25-16-23-7-12(17(19,20)21)15(22-3)26-16/h6-8,10,13-14H,4-5,9H2,1-3H3,(H2,22,23,25,26)/t13-,14-/m1/s1
InChIKeySLMMKGAXECBSRW-ZIAGYGMSSA-N
MW401.41 g/mol
LogP3.47
Rot. Bonds5

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

2-N-[1-[(3R,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 171778589) has the molecular formula C17H23F4N7 and a molecular weight of 401.41 g/mol. Its IUPAC name is 2-N-[1-[(3R,4R)-3-fluoro-1-propan-2-ylpiperidin-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-propan-2-ylpiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID171778589
Molecular FormulaC17H23F4N7
Molecular Weight401.41 g/mol
Exact Mass401.20
IUPAC Name2-N-[1-[(3R,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn([C@@H]3CCN(C(C)C)C[C@H]3F)c2)ncc1C(F)(F)F
InChIInChI=1S/C17H23F4N7/c1-10(2)27-5-4-14(13(18)9-27)28-8-11(6-24-28)25-16-23-7-12(17(19,20)21)15(22-3)26-16/h6-8,10,13-14H,4-5,9H2,1-3H3,(H2,22,23,25,26)/t13-,14-/m1/s1
InChIKeySLMMKGAXECBSRW-ZIAGYGMSSA-N
XLogP3.47
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-N-[1-[(3R,4R)-3-fluoro-1-propan-2-ylpiperidin-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
CID 49850390
CID 49850390
4-N-methyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093006
4-N-methyl-2-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093313
4-N-methyl-2-N-(3-methyl-1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281529
2-N-(5-chloro-1-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281543
Jak1/tyk2-IN-3
CID 162351826
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
N4-methyl-N2-(1-methyl-2,3-dihydro-1H-imidazo[1,2-b]pyrazol-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72201491
4-N-methyl-2-N-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 117875418
US9663526, Example 64
CID 118878088
US9663526, Example 63
CID 118878145

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[(3R,4R)-3-fluoro-1-propan-2-ylpiperidin-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-propan-2-ylpiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 171778589) is 2-N-[1-[(3R,4R)-3-fluoro-1-propan-2-ylpiperidin-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-propan-2-ylpiperidin-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-propan-2-ylpiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cnn([C@@H]3CCN(C(C)C)C[C@H]3F)c2)ncc1C(F)(F)F.
What is the InChIKey of 2-N-[1-[(3R,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is SLMMKGAXECBSRW-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H23F4N7/c1-10(2)27-5-4-14(13(18)9-27)28-8-11(6-24-28)25-16-23-7-12(17(19,20)21)15(22-3)26-16/h6-8,10,13-14H,4-5,9H2,1-3H3,(H2,22,23,25,26)/t13-,14-/m1/s1.
What are the key properties of 2-N-[1-[(3R,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[1-[(3R,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 401.41 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[(3R,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 171778589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).