2-N-[1-[(3R,4R)-1-butan-2-yl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

C18H25F4N7 — CID 171778590

IUPAC2-N-[1-[(3R,4R)-1-butan-2-yl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCC(C)N1CC[C@@H](n2cc(Nc3ncc(C(F)(F)F)c(NC)n3)cn2)[C@H](F)C1
InChIInChI=1S/C18H25F4N7/c1-4-11(2)28-6-5-15(14(19)10-28)29-9-12(7-25-29)26-17-24-8-13(18(20,21)22)16(23-3)27-17/h7-9,11,14-15H,4-6,10H2,1-3H3,(H2,23,24,26,27)/t11?,14-,15-/m1/s1
InChIKeyOEKXKJGYDVYTEC-PJYWTSEFSA-N
MW415.44 g/mol
LogP3.86
Rot. Bonds6

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

2-N-[1-[(3R,4R)-1-butan-2-yl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 171778590) has the molecular formula C18H25F4N7 and a molecular weight of 415.44 g/mol. Its IUPAC name is 2-N-[1-[(3R,4R)-1-butan-2-yl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-[(3R,4R)-1-butan-2-yl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID171778590
Molecular FormulaC18H25F4N7
Molecular Weight415.44 g/mol
Exact Mass415.21
IUPAC Name2-N-[1-[(3R,4R)-1-butan-2-yl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCC(C)N1CC[C@@H](n2cc(Nc3ncc(C(F)(F)F)c(NC)n3)cn2)[C@H](F)C1
InChIInChI=1S/C18H25F4N7/c1-4-11(2)28-6-5-15(14(19)10-28)29-9-12(7-25-29)26-17-24-8-13(18(20,21)22)16(23-3)27-17/h7-9,11,14-15H,4-6,10H2,1-3H3,(H2,23,24,26,27)/t11?,14-,15-/m1/s1
InChIKeyOEKXKJGYDVYTEC-PJYWTSEFSA-N
XLogP3.86
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-N-[1-[(3R,4R)-1-butan-2-yl-3-fluoropiperidin-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)-1-butan-2-yl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-[(3R,4R)-1-butan-2-yl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 171778590) is 2-N-[1-[(3R,4R)-1-butan-2-yl-3-fluoropiperidin-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)-1-butan-2-yl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-[(3R,4R)-1-butan-2-yl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is CCC(C)N1CC[C@@H](n2cc(Nc3ncc(C(F)(F)F)c(NC)n3)cn2)[C@H](F)C1.
What is the InChIKey of 2-N-[1-[(3R,4R)-1-butan-2-yl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is OEKXKJGYDVYTEC-PJYWTSEFSA-N. The full InChI is InChI=1S/C18H25F4N7/c1-4-11(2)28-6-5-15(14(19)10-28)29-9-12(7-25-29)26-17-24-8-13(18(20,21)22)16(23-3)27-17/h7-9,11,14-15H,4-6,10H2,1-3H3,(H2,23,24,26,27)/t11?,14-,15-/m1/s1.
What are the key properties of 2-N-[1-[(3R,4R)-1-butan-2-yl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[1-[(3R,4R)-1-butan-2-yl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 415.44 g/mol, XLogP of 3.86, 6 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)-1-butan-2-yl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 171778590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).