(2S,3S)-1-(cyclopropylmethyl)-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)

C18H22F6N2O5 — CID 127023353

IUPAC(2S,3S)-1-(cyclopropylmethyl)-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O[C@H]1CCN(CC2CC2)[C@H]1Cc1ccncc1
InChIInChI=1S/C14H20N2O.2C2HF3O2/c17-14-5-8-16(10-12-1-2-12)13(14)9-11-3-6-15-7-4-11;2*3-2(4,5)1(6)7/h3-4,6-7,12-14,17H,1-2,5,8-10H2;2*(H,6,7)/t13-,14-;;/m0../s1
InChIKeyAYQQIWDBICYHGT-AXEKQOJOSA-N
MW460.37 g/mol
LogP2.74
Rot. Bonds4

About (2S,3S)-1-(cyclopropylmethyl)-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)

(2S,3S)-1-(cyclopropylmethyl)-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023353) has the molecular formula C18H22F6N2O5 and a molecular weight of 460.37 g/mol. Its IUPAC name is (2S,3S)-1-(cyclopropylmethyl)-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S,3S)-1-(cyclopropylmethyl)-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
PubChem CID127023353
Molecular FormulaC18H22F6N2O5
Molecular Weight460.37 g/mol
Exact Mass460.14
IUPAC Name(2S,3S)-1-(cyclopropylmethyl)-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O[C@H]1CCN(CC2CC2)[C@H]1Cc1ccncc1
InChIInChI=1S/C14H20N2O.2C2HF3O2/c17-14-5-8-16(10-12-1-2-12)13(14)9-11-3-6-15-7-4-11;2*3-2(4,5)1(6)7/h3-4,6-7,12-14,17H,1-2,5,8-10H2;2*(H,6,7)/t13-,14-;;/m0../s1
InChIKeyAYQQIWDBICYHGT-AXEKQOJOSA-N
XLogP2.74
TPSA110.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-1-(cyclopropylmethyl)-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(cyclopropylmethyl)-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S,3S)-1-(cyclopropylmethyl)-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) (CID 127023353) is (2S,3S)-1-(cyclopropylmethyl)-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S,3S)-1-(cyclopropylmethyl)-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S,3S)-1-(cyclopropylmethyl)-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O[C@H]1CCN(CC2CC2)[C@H]1Cc1ccncc1.
What is the InChIKey of (2S,3S)-1-(cyclopropylmethyl)-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AYQQIWDBICYHGT-AXEKQOJOSA-N. The full InChI is InChI=1S/C14H20N2O.2C2HF3O2/c17-14-5-8-16(10-12-1-2-12)13(14)9-11-3-6-15-7-4-11;2*3-2(4,5)1(6)7/h3-4,6-7,12-14,17H,1-2,5,8-10H2;2*(H,6,7)/t13-,14-;;/m0../s1.
What are the key properties of (2S,3S)-1-(cyclopropylmethyl)-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
(2S,3S)-1-(cyclopropylmethyl)-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 460.37 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(cyclopropylmethyl)-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).