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

C23H25F6N3O5 — CID 127021681

IUPAC2-[(2S,3S)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(N2CC[C@H](OCC3CC3)[C@@H]2Cc2cccnc2)nc1
InChIInChI=1S/C19H23N3O.2C2HF3O2/c1-2-10-21-19(5-1)22-11-8-18(23-14-15-6-7-15)17(22)12-16-4-3-9-20-13-16;2*3-2(4,5)1(6)7/h1-5,9-10,13,15,17-18H,6-8,11-12,14H2;2*(H,6,7)/t17-,18-;;/m0../s1
InChIKeyHABVYOMWMCTQSQ-MPGISEFESA-N
MW537.46 g/mol
LogP4.36
Rot. Bonds6

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

2-[(2S,3S)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021681) has the molecular formula C23H25F6N3O5 and a molecular weight of 537.46 g/mol. Its IUPAC name is 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(2S,3S)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127021681
Molecular FormulaC23H25F6N3O5
Molecular Weight537.46 g/mol
Exact Mass537.17
IUPAC Name2-[(2S,3S)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(N2CC[C@H](OCC3CC3)[C@@H]2Cc2cccnc2)nc1
InChIInChI=1S/C19H23N3O.2C2HF3O2/c1-2-10-21-19(5-1)22-11-8-18(23-14-15-6-7-15)17(22)12-16-4-3-9-20-13-16;2*3-2(4,5)1(6)7/h1-5,9-10,13,15,17-18H,6-8,11-12,14H2;2*(H,6,7)/t17-,18-;;/m0../s1
InChIKeyHABVYOMWMCTQSQ-MPGISEFESA-N
XLogP4.36
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.46
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 127021681) is 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyridine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(N2CC[C@H](OCC3CC3)[C@@H]2Cc2cccnc2)nc1.
What is the InChIKey of 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HABVYOMWMCTQSQ-MPGISEFESA-N. The full InChI is InChI=1S/C19H23N3O.2C2HF3O2/c1-2-10-21-19(5-1)22-11-8-18(23-14-15-6-7-15)17(22)12-16-4-3-9-20-13-16;2*3-2(4,5)1(6)7/h1-5,9-10,13,15,17-18H,6-8,11-12,14H2;2*(H,6,7)/t17-,18-;;/m0../s1.
What are the key properties of 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyridine;bis(2,2,2-trifluoroacetic acid)?
2-[(2S,3S)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 537.46 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).