(2S,3R)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid

C18H25F3N6O3 — CID 155831482

IUPAC(2S,3R)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC[C@@H](N(C)C)[C@@H]2Cc2cnn(C)c2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6O.C2HF3O2/c1-20(2)13-5-6-22(15-8-16(23-4)18-11-17-15)14(13)7-12-9-19-21(3)10-12;3-2(4,5)1(6)7/h8-11,13-14H,5-7H2,1-4H3;(H,6,7)/t13-,14+;/m1./s1
InChIKeyYEGLWKGSLAMFHD-DFQHDRSWSA-N
MW430.43 g/mol
LogP1.60
Rot. Bonds5

About (2S,3R)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid

(2S,3R)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 155831482) has the molecular formula C18H25F3N6O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is (2S,3R)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3R)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID155831482
Molecular FormulaC18H25F3N6O3
Molecular Weight430.43 g/mol
Exact Mass430.19
IUPAC Name(2S,3R)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC[C@@H](N(C)C)[C@@H]2Cc2cnn(C)c2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6O.C2HF3O2/c1-20(2)13-5-6-22(15-8-16(23-4)18-11-17-15)14(13)7-12-9-19-21(3)10-12;3-2(4,5)1(6)7/h8-11,13-14H,5-7H2,1-4H3;(H,6,7)/t13-,14+;/m1./s1
InChIKeyYEGLWKGSLAMFHD-DFQHDRSWSA-N
XLogP1.60
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3R)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid (CID 155831482) is (2S,3R)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3R)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3R)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid is COc1cc(N2CC[C@@H](N(C)C)[C@@H]2Cc2cnn(C)c2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3R)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is YEGLWKGSLAMFHD-DFQHDRSWSA-N. The full InChI is InChI=1S/C16H24N6O.C2HF3O2/c1-20(2)13-5-6-22(15-8-16(23-4)18-11-17-15)14(13)7-12-9-19-21(3)10-12;3-2(4,5)1(6)7/h8-11,13-14H,5-7H2,1-4H3;(H,6,7)/t13-,14+;/m1./s1.
What are the key properties of (2S,3R)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
(2S,3R)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 430.43 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-(6-methoxypyrimidin-4-yl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).