2-[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid

C20H23F3N4O3 — CID 127021446

IUPAC2-[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CC[C@@H](OCC3CC3)[C@@H]2Cc2cccnc2)nc1
InChIInChI=1S/C18H22N4O.C2HF3O2/c1-3-15(12-19-7-1)11-16-17(23-13-14-4-5-14)6-10-22(16)18-20-8-2-9-21-18;3-2(4,5)1(6)7/h1-3,7-9,12,14,16-17H,4-6,10-11,13H2;(H,6,7)/t16-,17+;/m0./s1
InChIKeyPRYZXJFTERJSSQ-MCJVGQIASA-N
MW424.42 g/mol
LogP3.12
Rot. Bonds6

About 2-[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid

2-[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 127021446) has the molecular formula C20H23F3N4O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is 2-[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
PubChem CID127021446
Molecular FormulaC20H23F3N4O3
Molecular Weight424.42 g/mol
Exact Mass424.17
IUPAC Name2-[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CC[C@@H](OCC3CC3)[C@@H]2Cc2cccnc2)nc1
InChIInChI=1S/C18H22N4O.C2HF3O2/c1-3-15(12-19-7-1)11-16-17(23-13-14-4-5-14)6-10-22(16)18-20-8-2-9-21-18;3-2(4,5)1(6)7/h1-3,7-9,12,14,16-17H,4-6,10-11,13H2;(H,6,7)/t16-,17+;/m0./s1
InChIKeyPRYZXJFTERJSSQ-MCJVGQIASA-N
XLogP3.12
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid (CID 127021446) is 2-[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CC[C@@H](OCC3CC3)[C@@H]2Cc2cccnc2)nc1.
What is the InChIKey of 2-[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
The InChIKey is PRYZXJFTERJSSQ-MCJVGQIASA-N. The full InChI is InChI=1S/C18H22N4O.C2HF3O2/c1-3-15(12-19-7-1)11-16-17(23-13-14-4-5-14)6-10-22(16)18-20-8-2-9-21-18;3-2(4,5)1(6)7/h1-3,7-9,12,14,16-17H,4-6,10-11,13H2;(H,6,7)/t16-,17+;/m0./s1.
What are the key properties of 2-[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid?
2-[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 424.42 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).