(2S)-N-[(3R)-1-[4-(4-chloro-3-fluoroanilino)pyridine-3-carbonyl]pyrrolidin-3-yl]-2-hydroxypropanamide

C19H20ClFN4O3 — CID 117073895

IUPAC(2S)-N-[(3R)-1-[4-(4-chloro-3-fluoroanilino)pyridine-3-carbonyl]pyrrolidin-3-yl]-2-hydroxypropanamide
SMILESC[C@H](O)C(=O)N[C@@H]1CCN(C(=O)c2cnccc2Nc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C19H20ClFN4O3/c1-11(26)18(27)24-13-5-7-25(10-13)19(28)14-9-22-6-4-17(14)23-12-2-3-15(20)16(21)8-12/h2-4,6,8-9,11,13,26H,5,7,10H2,1H3,(H,22,23)(H,24,27)/t11-,13+/m0/s1
InChIKeyCZFYFOOJTAEZGO-WCQYABFASA-N
MW406.85 g/mol
LogP2.33
Rot. Bonds5

About (2S)-N-[(3R)-1-[4-(4-chloro-3-fluoroanilino)pyridine-3-carbonyl]pyrrolidin-3-yl]-2-hydroxypropanamide

(2S)-N-[(3R)-1-[4-(4-chloro-3-fluoroanilino)pyridine-3-carbonyl]pyrrolidin-3-yl]-2-hydroxypropanamide (PubChem CID 117073895) has the molecular formula C19H20ClFN4O3 and a molecular weight of 406.85 g/mol. Its IUPAC name is (2S)-N-[(3R)-1-[4-(4-chloro-3-fluoroanilino)pyridine-3-carbonyl]pyrrolidin-3-yl]-2-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-N-[(3R)-1-[4-(4-chloro-3-fluoroanilino)pyridine-3-carbonyl]pyrrolidin-3-yl]-2-hydroxypropanamide
PubChem CID117073895
Molecular FormulaC19H20ClFN4O3
Molecular Weight406.85 g/mol
Exact Mass406.12
IUPAC Name(2S)-N-[(3R)-1-[4-(4-chloro-3-fluoroanilino)pyridine-3-carbonyl]pyrrolidin-3-yl]-2-hydroxypropanamide
SMILESC[C@H](O)C(=O)N[C@@H]1CCN(C(=O)c2cnccc2Nc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C19H20ClFN4O3/c1-11(26)18(27)24-13-5-7-25(10-13)19(28)14-9-22-6-4-17(14)23-12-2-3-15(20)16(21)8-12/h2-4,6,8-9,11,13,26H,5,7,10H2,1H3,(H,22,23)(H,24,27)/t11-,13+/m0/s1
InChIKeyCZFYFOOJTAEZGO-WCQYABFASA-N
XLogP2.33
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R)-1-[4-(4-chloro-3-fluoroanilino)pyridine-3-carbonyl]pyrrolidin-3-yl]-2-hydroxypropanamide?
The IUPAC name of (2S)-N-[(3R)-1-[4-(4-chloro-3-fluoroanilino)pyridine-3-carbonyl]pyrrolidin-3-yl]-2-hydroxypropanamide (CID 117073895) is (2S)-N-[(3R)-1-[4-(4-chloro-3-fluoroanilino)pyridine-3-carbonyl]pyrrolidin-3-yl]-2-hydroxypropanamide.
What is the SMILES notation for (2S)-N-[(3R)-1-[4-(4-chloro-3-fluoroanilino)pyridine-3-carbonyl]pyrrolidin-3-yl]-2-hydroxypropanamide?
The canonical SMILES for (2S)-N-[(3R)-1-[4-(4-chloro-3-fluoroanilino)pyridine-3-carbonyl]pyrrolidin-3-yl]-2-hydroxypropanamide is C[C@H](O)C(=O)N[C@@H]1CCN(C(=O)c2cnccc2Nc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of (2S)-N-[(3R)-1-[4-(4-chloro-3-fluoroanilino)pyridine-3-carbonyl]pyrrolidin-3-yl]-2-hydroxypropanamide?
The InChIKey is CZFYFOOJTAEZGO-WCQYABFASA-N. The full InChI is InChI=1S/C19H20ClFN4O3/c1-11(26)18(27)24-13-5-7-25(10-13)19(28)14-9-22-6-4-17(14)23-12-2-3-15(20)16(21)8-12/h2-4,6,8-9,11,13,26H,5,7,10H2,1H3,(H,22,23)(H,24,27)/t11-,13+/m0/s1.
What are the key properties of (2S)-N-[(3R)-1-[4-(4-chloro-3-fluoroanilino)pyridine-3-carbonyl]pyrrolidin-3-yl]-2-hydroxypropanamide?
(2S)-N-[(3R)-1-[4-(4-chloro-3-fluoroanilino)pyridine-3-carbonyl]pyrrolidin-3-yl]-2-hydroxypropanamide has a molecular weight of 406.85 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3R)-1-[4-(4-chloro-3-fluoroanilino)pyridine-3-carbonyl]pyrrolidin-3-yl]-2-hydroxypropanamide is sourced from PubChem (CID 117073895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).