(2S)-2-[[2-[(1R,3R)-3-[1-(6-chloropyridazin-3-yl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide

C29H30ClN7O2 — CID 59727967

IUPAC(2S)-2-[[2-[(1R,3R)-3-[1-(6-chloropyridazin-3-yl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide
SMILESCC1(C)[C@@H](CC(=O)N[C@@H](Cc2ccccc2)C(N)=O)C[C@H]1c1cc(-c2cccnc2)nn1-c1ccc(Cl)nn1
InChIInChI=1S/C29H30ClN7O2/c1-29(2)20(15-27(38)33-23(28(31)39)13-18-7-4-3-5-8-18)14-21(29)24-16-22(19-9-6-12-32-17-19)36-37(24)26-11-10-25(30)34-35-26/h3-12,16-17,20-21,23H,13-15H2,1-2H3,(H2,31,39)(H,33,38)/t20-,21+,23+/m1/s1
InChIKeyJWDAGYCCYXLRIK-GIWBLDEGSA-N
MW544.06 g/mol
LogP4.11
Rot. Bonds9

About (2S)-2-[[2-[(1R,3R)-3-[1-(6-chloropyridazin-3-yl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide

(2S)-2-[[2-[(1R,3R)-3-[1-(6-chloropyridazin-3-yl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide (PubChem CID 59727967) has the molecular formula C29H30ClN7O2 and a molecular weight of 544.06 g/mol. Its IUPAC name is (2S)-2-[[2-[(1R,3R)-3-[1-(6-chloropyridazin-3-yl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[(1R,3R)-3-[1-(6-chloropyridazin-3-yl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide
PubChem CID59727967
Molecular FormulaC29H30ClN7O2
Molecular Weight544.06 g/mol
Exact Mass543.21
IUPAC Name(2S)-2-[[2-[(1R,3R)-3-[1-(6-chloropyridazin-3-yl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide
SMILESCC1(C)[C@@H](CC(=O)N[C@@H](Cc2ccccc2)C(N)=O)C[C@H]1c1cc(-c2cccnc2)nn1-c1ccc(Cl)nn1
InChIInChI=1S/C29H30ClN7O2/c1-29(2)20(15-27(38)33-23(28(31)39)13-18-7-4-3-5-8-18)14-21(29)24-16-22(19-9-6-12-32-17-19)36-37(24)26-11-10-25(30)34-35-26/h3-12,16-17,20-21,23H,13-15H2,1-2H3,(H2,31,39)(H,33,38)/t20-,21+,23+/m1/s1
InChIKeyJWDAGYCCYXLRIK-GIWBLDEGSA-N
XLogP4.11
TPSA128.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.06
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2-[(1R,3R)-3-[1-(6-chloropyridazin-3-yl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(1R,3R)-3-[1-(6-chloropyridazin-3-yl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[(1R,3R)-3-[1-(6-chloropyridazin-3-yl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide (CID 59727967) is (2S)-2-[[2-[(1R,3R)-3-[1-(6-chloropyridazin-3-yl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[(1R,3R)-3-[1-(6-chloropyridazin-3-yl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[(1R,3R)-3-[1-(6-chloropyridazin-3-yl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide is CC1(C)[C@@H](CC(=O)N[C@@H](Cc2ccccc2)C(N)=O)C[C@H]1c1cc(-c2cccnc2)nn1-c1ccc(Cl)nn1.
What is the InChIKey of (2S)-2-[[2-[(1R,3R)-3-[1-(6-chloropyridazin-3-yl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide?
The InChIKey is JWDAGYCCYXLRIK-GIWBLDEGSA-N. The full InChI is InChI=1S/C29H30ClN7O2/c1-29(2)20(15-27(38)33-23(28(31)39)13-18-7-4-3-5-8-18)14-21(29)24-16-22(19-9-6-12-32-17-19)36-37(24)26-11-10-25(30)34-35-26/h3-12,16-17,20-21,23H,13-15H2,1-2H3,(H2,31,39)(H,33,38)/t20-,21+,23+/m1/s1.
What are the key properties of (2S)-2-[[2-[(1R,3R)-3-[1-(6-chloropyridazin-3-yl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide?
(2S)-2-[[2-[(1R,3R)-3-[1-(6-chloropyridazin-3-yl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide has a molecular weight of 544.06 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(1R,3R)-3-[1-(6-chloropyridazin-3-yl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 59727967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).