2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-6-methylpyridine;2,2,2-trifluoroacetic acid

C21H27F3N4O3 — CID 155848959

IUPAC2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-6-methylpyridine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(N2CC[C@H](OCC3CC3)[C@@H]2Cc2cnn(C)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O.C2HF3O2/c1-14-4-3-5-19(21-14)23-9-8-18(24-13-15-6-7-15)17(23)10-16-11-20-22(2)12-16;3-2(4,5)1(6)7/h3-5,11-12,15,17-18H,6-10,13H2,1-2H3;(H,6,7)/t17-,18-;/m0./s1
InChIKeyNXADOXDWAFZGBE-APTPAJQOSA-N
MW440.47 g/mol
LogP3.37
Rot. Bonds6

About 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-6-methylpyridine;2,2,2-trifluoroacetic acid

2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-6-methylpyridine;2,2,2-trifluoroacetic acid (PubChem CID 155848959) has the molecular formula C21H27F3N4O3 and a molecular weight of 440.47 g/mol. Its IUPAC name is 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-6-methylpyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-6-methylpyridine;2,2,2-trifluoroacetic acid
PubChem CID155848959
Molecular FormulaC21H27F3N4O3
Molecular Weight440.47 g/mol
Exact Mass440.20
IUPAC Name2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-6-methylpyridine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(N2CC[C@H](OCC3CC3)[C@@H]2Cc2cnn(C)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O.C2HF3O2/c1-14-4-3-5-19(21-14)23-9-8-18(24-13-15-6-7-15)17(23)10-16-11-20-22(2)12-16;3-2(4,5)1(6)7/h3-5,11-12,15,17-18H,6-10,13H2,1-2H3;(H,6,7)/t17-,18-;/m0./s1
InChIKeyNXADOXDWAFZGBE-APTPAJQOSA-N
XLogP3.37
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[5-[(1S,5R)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 90292698
1-[(1R,5S)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-2-ol
CID 145962424
1-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-5-[(1S,5R)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol
CID 145963194
5-[5-[(1R,5S)-3-(1-methoxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 90292720
propan-2-yl (1S,5R)-6-[5-[6-amino-5-(trifluoromethyl)pyridin-3-yl]-2-propan-2-ylpyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 90292733
3-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-6-methylpyridazine
CID 97392016
3-[(2R,3R)-3-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-6-methylpyridazine
CID 97470693
1-[4-(Difluoromethyl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidine-2-carboxylic acid
CID 19616688
8-[(1-methylpyrazol-3-yl)methyl]-N-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118742615
4-(1-Methylpyrazol-4-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118744767
4-(cyclopropylmethyl)-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118745871
8-methyl-4-(oxan-4-yl)-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118745872

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-6-methylpyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-6-methylpyridine;2,2,2-trifluoroacetic acid (CID 155848959) is 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-6-methylpyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-6-methylpyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-6-methylpyridine;2,2,2-trifluoroacetic acid is Cc1cccc(N2CC[C@H](OCC3CC3)[C@@H]2Cc2cnn(C)c2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-6-methylpyridine;2,2,2-trifluoroacetic acid?
The InChIKey is NXADOXDWAFZGBE-APTPAJQOSA-N. The full InChI is InChI=1S/C19H26N4O.C2HF3O2/c1-14-4-3-5-19(21-14)23-9-8-18(24-13-15-6-7-15)17(23)10-16-11-20-22(2)12-16;3-2(4,5)1(6)7/h3-5,11-12,15,17-18H,6-10,13H2,1-2H3;(H,6,7)/t17-,18-;/m0./s1.
What are the key properties of 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-6-methylpyridine;2,2,2-trifluoroacetic acid?
2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-6-methylpyridine;2,2,2-trifluoroacetic acid has a molecular weight of 440.47 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-6-methylpyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155848959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).