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

C15H19F4N7 — CID 171778587

IUPAC2-N-[1-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn([C@@H]3CCN(C)C[C@H]3F)c2)ncc1C(F)(F)F
InChIInChI=1S/C15H19F4N7/c1-20-13-10(15(17,18)19)6-21-14(24-13)23-9-5-22-26(7-9)12-3-4-25(2)8-11(12)16/h5-7,11-12H,3-4,8H2,1-2H3,(H2,20,21,23,24)/t11-,12-/m1/s1
InChIKeyJIYVRXFJDSQQHB-VXGBXAGGSA-N
MW373.36 g/mol
LogP2.69
Rot. Bonds4

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

2-N-[1-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 171778587) has the molecular formula C15H19F4N7 and a molecular weight of 373.36 g/mol. Its IUPAC name is 2-N-[1-[(3R,4R)-3-fluoro-1-methylpiperidin-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-methylpiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID171778587
Molecular FormulaC15H19F4N7
Molecular Weight373.36 g/mol
Exact Mass373.16
IUPAC Name2-N-[1-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn([C@@H]3CCN(C)C[C@H]3F)c2)ncc1C(F)(F)F
InChIInChI=1S/C15H19F4N7/c1-20-13-10(15(17,18)19)6-21-14(24-13)23-9-5-22-26(7-9)12-3-4-25(2)8-11(12)16/h5-7,11-12H,3-4,8H2,1-2H3,(H2,20,21,23,24)/t11-,12-/m1/s1
InChIKeyJIYVRXFJDSQQHB-VXGBXAGGSA-N
XLogP2.69
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-N-[1-[(3R,4R)-3-fluoro-1-methylpiperidin-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
2-N-(1-ethyl-3-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67988921
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
2-N-(1-ethyl-5-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
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Jak1/tyk2-IN-3
CID 162351826
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

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[(3R,4R)-3-fluoro-1-methylpiperidin-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-methylpiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 171778587) is 2-N-[1-[(3R,4R)-3-fluoro-1-methylpiperidin-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-methylpiperidin-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-methylpiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cnn([C@@H]3CCN(C)C[C@H]3F)c2)ncc1C(F)(F)F.
What is the InChIKey of 2-N-[1-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is JIYVRXFJDSQQHB-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H19F4N7/c1-20-13-10(15(17,18)19)6-21-14(24-13)23-9-5-22-26(7-9)12-3-4-25(2)8-11(12)16/h5-7,11-12H,3-4,8H2,1-2H3,(H2,20,21,23,24)/t11-,12-/m1/s1.
What are the key properties of 2-N-[1-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[1-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 373.36 g/mol, XLogP of 2.69, 4 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-methylpiperidin-4-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 171778587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).