2-methyl-N-[(1S)-2-phenylmethoxy-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]pyrrolidine-2-carboxamide

C22H24F3N5O2 — CID 58783928

IUPAC2-methyl-N-[(1S)-2-phenylmethoxy-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]pyrrolidine-2-carboxamide
SMILESCC1(C(=O)N[C@H](COCc2ccccc2)c2nnc3ccc(C(F)(F)F)cn23)CCCN1
InChIInChI=1S/C22H24F3N5O2/c1-21(10-5-11-26-21)20(31)27-17(14-32-13-15-6-3-2-4-7-15)19-29-28-18-9-8-16(12-30(18)19)22(23,24)25/h2-4,6-9,12,17,26H,5,10-11,13-14H2,1H3,(H,27,31)/t17-,21?/m1/s1
InChIKeyUPFLMRAQLZJOTA-OQHSHRKDSA-N
MW447.46 g/mol
LogP3.26
Rot. Bonds7

About 2-methyl-N-[(1S)-2-phenylmethoxy-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]pyrrolidine-2-carboxamide

2-methyl-N-[(1S)-2-phenylmethoxy-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 58783928) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-2-phenylmethoxy-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(1S)-2-phenylmethoxy-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]pyrrolidine-2-carboxamide
PubChem CID58783928
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC Name2-methyl-N-[(1S)-2-phenylmethoxy-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]pyrrolidine-2-carboxamide
SMILESCC1(C(=O)N[C@H](COCc2ccccc2)c2nnc3ccc(C(F)(F)F)cn23)CCCN1
InChIInChI=1S/C22H24F3N5O2/c1-21(10-5-11-26-21)20(31)27-17(14-32-13-15-6-3-2-4-7-15)19-29-28-18-9-8-16(12-30(18)19)22(23,24)25/h2-4,6-9,12,17,26H,5,10-11,13-14H2,1H3,(H,27,31)/t17-,21?/m1/s1
InChIKeyUPFLMRAQLZJOTA-OQHSHRKDSA-N
XLogP3.26
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1S)-2-phenylmethoxy-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 2-methyl-N-[(1S)-2-phenylmethoxy-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]pyrrolidine-2-carboxamide (CID 58783928) is 2-methyl-N-[(1S)-2-phenylmethoxy-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 2-methyl-N-[(1S)-2-phenylmethoxy-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 2-methyl-N-[(1S)-2-phenylmethoxy-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]pyrrolidine-2-carboxamide is CC1(C(=O)N[C@H](COCc2ccccc2)c2nnc3ccc(C(F)(F)F)cn23)CCCN1.
What is the InChIKey of 2-methyl-N-[(1S)-2-phenylmethoxy-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is UPFLMRAQLZJOTA-OQHSHRKDSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c1-21(10-5-11-26-21)20(31)27-17(14-32-13-15-6-3-2-4-7-15)19-29-28-18-9-8-16(12-30(18)19)22(23,24)25/h2-4,6-9,12,17,26H,5,10-11,13-14H2,1H3,(H,27,31)/t17-,21?/m1/s1.
What are the key properties of 2-methyl-N-[(1S)-2-phenylmethoxy-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]pyrrolidine-2-carboxamide?
2-methyl-N-[(1S)-2-phenylmethoxy-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 447.46 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1S)-2-phenylmethoxy-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58783928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).