(2S,4S)-4-[(5-fluoro-1-propan-2-ylindazole-3-carbonyl)amino]-2-(2-hydroxy-2-methylpropyl)pyrrolidine-1-carboxylic acid

C20H27FN4O4 — CID 67270720

IUPAC(2S,4S)-4-[(5-fluoro-1-propan-2-ylindazole-3-carbonyl)amino]-2-(2-hydroxy-2-methylpropyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)n1nc(C(=O)N[C@H]2C[C@@H](CC(C)(C)O)N(C(=O)O)C2)c2cc(F)ccc21
InChIInChI=1S/C20H27FN4O4/c1-11(2)25-16-6-5-12(21)7-15(16)17(23-25)18(26)22-13-8-14(9-20(3,4)29)24(10-13)19(27)28/h5-7,11,13-14,29H,8-10H2,1-4H3,(H,22,26)(H,27,28)/t13-,14-/m0/s1
InChIKeyIMZGQACMBDWSQJ-KBPBESRZSA-N
MW406.46 g/mol
LogP2.77
Rot. Bonds5

About (2S,4S)-4-[(5-fluoro-1-propan-2-ylindazole-3-carbonyl)amino]-2-(2-hydroxy-2-methylpropyl)pyrrolidine-1-carboxylic acid

(2S,4S)-4-[(5-fluoro-1-propan-2-ylindazole-3-carbonyl)amino]-2-(2-hydroxy-2-methylpropyl)pyrrolidine-1-carboxylic acid (PubChem CID 67270720) has the molecular formula C20H27FN4O4 and a molecular weight of 406.46 g/mol. Its IUPAC name is (2S,4S)-4-[(5-fluoro-1-propan-2-ylindazole-3-carbonyl)amino]-2-(2-hydroxy-2-methylpropyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[(5-fluoro-1-propan-2-ylindazole-3-carbonyl)amino]-2-(2-hydroxy-2-methylpropyl)pyrrolidine-1-carboxylic acid
PubChem CID67270720
Molecular FormulaC20H27FN4O4
Molecular Weight406.46 g/mol
Exact Mass406.20
IUPAC Name(2S,4S)-4-[(5-fluoro-1-propan-2-ylindazole-3-carbonyl)amino]-2-(2-hydroxy-2-methylpropyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)n1nc(C(=O)N[C@H]2C[C@@H](CC(C)(C)O)N(C(=O)O)C2)c2cc(F)ccc21
InChIInChI=1S/C20H27FN4O4/c1-11(2)25-16-6-5-12(21)7-15(16)17(23-25)18(26)22-13-8-14(9-20(3,4)29)24(10-13)19(27)28/h5-7,11,13-14,29H,8-10H2,1-4H3,(H,22,26)(H,27,28)/t13-,14-/m0/s1
InChIKeyIMZGQACMBDWSQJ-KBPBESRZSA-N
XLogP2.77
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(5-fluoro-1-propan-2-ylindazole-3-carbonyl)amino]-2-(2-hydroxy-2-methylpropyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-4-[(5-fluoro-1-propan-2-ylindazole-3-carbonyl)amino]-2-(2-hydroxy-2-methylpropyl)pyrrolidine-1-carboxylic acid (CID 67270720) is (2S,4S)-4-[(5-fluoro-1-propan-2-ylindazole-3-carbonyl)amino]-2-(2-hydroxy-2-methylpropyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[(5-fluoro-1-propan-2-ylindazole-3-carbonyl)amino]-2-(2-hydroxy-2-methylpropyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[(5-fluoro-1-propan-2-ylindazole-3-carbonyl)amino]-2-(2-hydroxy-2-methylpropyl)pyrrolidine-1-carboxylic acid is CC(C)n1nc(C(=O)N[C@H]2C[C@@H](CC(C)(C)O)N(C(=O)O)C2)c2cc(F)ccc21.
What is the InChIKey of (2S,4S)-4-[(5-fluoro-1-propan-2-ylindazole-3-carbonyl)amino]-2-(2-hydroxy-2-methylpropyl)pyrrolidine-1-carboxylic acid?
The InChIKey is IMZGQACMBDWSQJ-KBPBESRZSA-N. The full InChI is InChI=1S/C20H27FN4O4/c1-11(2)25-16-6-5-12(21)7-15(16)17(23-25)18(26)22-13-8-14(9-20(3,4)29)24(10-13)19(27)28/h5-7,11,13-14,29H,8-10H2,1-4H3,(H,22,26)(H,27,28)/t13-,14-/m0/s1.
What are the key properties of (2S,4S)-4-[(5-fluoro-1-propan-2-ylindazole-3-carbonyl)amino]-2-(2-hydroxy-2-methylpropyl)pyrrolidine-1-carboxylic acid?
(2S,4S)-4-[(5-fluoro-1-propan-2-ylindazole-3-carbonyl)amino]-2-(2-hydroxy-2-methylpropyl)pyrrolidine-1-carboxylic acid has a molecular weight of 406.46 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(5-fluoro-1-propan-2-ylindazole-3-carbonyl)amino]-2-(2-hydroxy-2-methylpropyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67270720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).