(3S,4S)-4-[[4-[5-fluoro-1-methyl-3-(2-oxo-6-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]-3-methylpiperidine-1-carboxylic acid

C32H37FN6O4 — CID 170433091

IUPAC(3S,4S)-4-[[4-[5-fluoro-1-methyl-3-(2-oxo-6-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]-3-methylpiperidine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)CC[C@@H]1CN1CCN(c2cc3c(cc2F)c(-c2ccc(OCc4ccccc4)[nH]c2=O)nn3C)CC1
InChIInChI=1S/C32H37FN6O4/c1-21-18-39(32(41)42)11-10-23(21)19-37-12-14-38(15-13-37)28-17-27-25(16-26(28)33)30(35-36(27)2)24-8-9-29(34-31(24)40)43-20-22-6-4-3-5-7-22/h3-9,16-17,21,23H,10-15,18-20H2,1-2H3,(H,34,40)(H,41,42)/t21-,23-/m1/s1
InChIKeyDYWDXCVQUJUYTD-FYYLOGMGSA-N
MW588.68 g/mol
LogP4.40
Rot. Bonds7

About (3S,4S)-4-[[4-[5-fluoro-1-methyl-3-(2-oxo-6-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]-3-methylpiperidine-1-carboxylic acid

(3S,4S)-4-[[4-[5-fluoro-1-methyl-3-(2-oxo-6-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]-3-methylpiperidine-1-carboxylic acid (PubChem CID 170433091) has the molecular formula C32H37FN6O4 and a molecular weight of 588.68 g/mol. Its IUPAC name is (3S,4S)-4-[[4-[5-fluoro-1-methyl-3-(2-oxo-6-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]-3-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-[[4-[5-fluoro-1-methyl-3-(2-oxo-6-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]-3-methylpiperidine-1-carboxylic acid
PubChem CID170433091
Molecular FormulaC32H37FN6O4
Molecular Weight588.68 g/mol
Exact Mass588.29
IUPAC Name(3S,4S)-4-[[4-[5-fluoro-1-methyl-3-(2-oxo-6-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]-3-methylpiperidine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)CC[C@@H]1CN1CCN(c2cc3c(cc2F)c(-c2ccc(OCc4ccccc4)[nH]c2=O)nn3C)CC1
InChIInChI=1S/C32H37FN6O4/c1-21-18-39(32(41)42)11-10-23(21)19-37-12-14-38(15-13-37)28-17-27-25(16-26(28)33)30(35-36(27)2)24-8-9-29(34-31(24)40)43-20-22-6-4-3-5-7-22/h3-9,16-17,21,23H,10-15,18-20H2,1-2H3,(H,34,40)(H,41,42)/t21-,23-/m1/s1
InChIKeyDYWDXCVQUJUYTD-FYYLOGMGSA-N
XLogP4.40
TPSA106.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.68
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,4S)-4-[[4-[5-fluoro-1-methyl-3-(2-oxo-6-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]-3-methylpiperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[4-[5-fluoro-1-methyl-3-(2-oxo-6-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]-3-methylpiperidine-1-carboxylic acid?
The IUPAC name of (3S,4S)-4-[[4-[5-fluoro-1-methyl-3-(2-oxo-6-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]-3-methylpiperidine-1-carboxylic acid (CID 170433091) is (3S,4S)-4-[[4-[5-fluoro-1-methyl-3-(2-oxo-6-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]-3-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-[[4-[5-fluoro-1-methyl-3-(2-oxo-6-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]-3-methylpiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4S)-4-[[4-[5-fluoro-1-methyl-3-(2-oxo-6-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]-3-methylpiperidine-1-carboxylic acid is C[C@@H]1CN(C(=O)O)CC[C@@H]1CN1CCN(c2cc3c(cc2F)c(-c2ccc(OCc4ccccc4)[nH]c2=O)nn3C)CC1.
What is the InChIKey of (3S,4S)-4-[[4-[5-fluoro-1-methyl-3-(2-oxo-6-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]-3-methylpiperidine-1-carboxylic acid?
The InChIKey is DYWDXCVQUJUYTD-FYYLOGMGSA-N. The full InChI is InChI=1S/C32H37FN6O4/c1-21-18-39(32(41)42)11-10-23(21)19-37-12-14-38(15-13-37)28-17-27-25(16-26(28)33)30(35-36(27)2)24-8-9-29(34-31(24)40)43-20-22-6-4-3-5-7-22/h3-9,16-17,21,23H,10-15,18-20H2,1-2H3,(H,34,40)(H,41,42)/t21-,23-/m1/s1.
What are the key properties of (3S,4S)-4-[[4-[5-fluoro-1-methyl-3-(2-oxo-6-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]-3-methylpiperidine-1-carboxylic acid?
(3S,4S)-4-[[4-[5-fluoro-1-methyl-3-(2-oxo-6-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]-3-methylpiperidine-1-carboxylic acid has a molecular weight of 588.68 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[4-[5-fluoro-1-methyl-3-(2-oxo-6-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]-3-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 170433091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).