(2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

C20H23FN4O2 — CID 75529660

IUPAC(2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H](c1ccccc1F)N1CCC[C@H]1C(=O)NCc1ccncc1
InChIInChI=1S/C20H23FN4O2/c1-22-20(27)18(15-5-2-3-6-16(15)21)25-12-4-7-17(25)19(26)24-13-14-8-10-23-11-9-14/h2-3,5-6,8-11,17-18H,4,7,12-13H2,1H3,(H,22,27)(H,24,26)/t17-,18+/m0/s1
InChIKeyCRZDGJWLWNXBAI-ZWKOTPCHSA-N
MW370.43 g/mol
LogP1.79
Rot. Bonds6

About (2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

(2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 75529660) has the molecular formula C20H23FN4O2 and a molecular weight of 370.43 g/mol. Its IUPAC name is (2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID75529660
Molecular FormulaC20H23FN4O2
Molecular Weight370.43 g/mol
Exact Mass370.18
IUPAC Name(2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H](c1ccccc1F)N1CCC[C@H]1C(=O)NCc1ccncc1
InChIInChI=1S/C20H23FN4O2/c1-22-20(27)18(15-5-2-3-6-16(15)21)25-12-4-7-17(25)19(26)24-13-14-8-10-23-11-9-14/h2-3,5-6,8-11,17-18H,4,7,12-13H2,1H3,(H,22,27)(H,24,26)/t17-,18+/m0/s1
InChIKeyCRZDGJWLWNXBAI-ZWKOTPCHSA-N
XLogP1.79
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide (CID 75529660) is (2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide is CNC(=O)[C@@H](c1ccccc1F)N1CCC[C@H]1C(=O)NCc1ccncc1.
What is the InChIKey of (2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is CRZDGJWLWNXBAI-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H23FN4O2/c1-22-20(27)18(15-5-2-3-6-16(15)21)25-12-4-7-17(25)19(26)24-13-14-8-10-23-11-9-14/h2-3,5-6,8-11,17-18H,4,7,12-13H2,1H3,(H,22,27)(H,24,26)/t17-,18+/m0/s1.
What are the key properties of (2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
(2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 370.43 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 75529660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).