(2S)-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-(1H-imidazol-5-yl)propanamide

C28H29Cl2N7O2 — CID 59727989

IUPAC(2S)-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-(1H-imidazol-5-yl)propanamide
SMILESCC1(C)[C@@H](CC(=O)N[C@@H](Cc2cnc[nH]2)C(N)=O)C[C@@H]1c1cc(-c2cccnc2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H29Cl2N7O2/c1-28(2)17(9-26(38)35-24(27(31)39)10-18-14-33-15-34-18)8-20(28)25-12-23(16-4-3-7-32-13-16)36-37(25)19-5-6-21(29)22(30)11-19/h3-7,11-15,17,20,24H,8-10H2,1-2H3,(H2,31,39)(H,33,34)(H,35,38)/t17-,20-,24+/m1/s1
InChIKeyGMJNKIHTYCBEME-PWAGRJGVSA-N
MW566.49 g/mol
LogP4.70
Rot. Bonds9

About (2S)-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-(1H-imidazol-5-yl)propanamide

(2S)-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-(1H-imidazol-5-yl)propanamide (PubChem CID 59727989) has the molecular formula C28H29Cl2N7O2 and a molecular weight of 566.49 g/mol. Its IUPAC name is (2S)-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-(1H-imidazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-(1H-imidazol-5-yl)propanamide
PubChem CID59727989
Molecular FormulaC28H29Cl2N7O2
Molecular Weight566.49 g/mol
Exact Mass565.18
IUPAC Name(2S)-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-(1H-imidazol-5-yl)propanamide
SMILESCC1(C)[C@@H](CC(=O)N[C@@H](Cc2cnc[nH]2)C(N)=O)C[C@@H]1c1cc(-c2cccnc2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H29Cl2N7O2/c1-28(2)17(9-26(38)35-24(27(31)39)10-18-14-33-15-34-18)8-20(28)25-12-23(16-4-3-7-32-13-16)36-37(25)19-5-6-21(29)22(30)11-19/h3-7,11-15,17,20,24H,8-10H2,1-2H3,(H2,31,39)(H,33,34)(H,35,38)/t17-,20-,24+/m1/s1
InChIKeyGMJNKIHTYCBEME-PWAGRJGVSA-N
XLogP4.70
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.49
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-(1H-imidazol-5-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-(1H-imidazol-5-yl)propanamide?
The IUPAC name of (2S)-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-(1H-imidazol-5-yl)propanamide (CID 59727989) is (2S)-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-(1H-imidazol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-(1H-imidazol-5-yl)propanamide?
The canonical SMILES for (2S)-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-(1H-imidazol-5-yl)propanamide is CC1(C)[C@@H](CC(=O)N[C@@H](Cc2cnc[nH]2)C(N)=O)C[C@@H]1c1cc(-c2cccnc2)nn1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-(1H-imidazol-5-yl)propanamide?
The InChIKey is GMJNKIHTYCBEME-PWAGRJGVSA-N. The full InChI is InChI=1S/C28H29Cl2N7O2/c1-28(2)17(9-26(38)35-24(27(31)39)10-18-14-33-15-34-18)8-20(28)25-12-23(16-4-3-7-32-13-16)36-37(25)19-5-6-21(29)22(30)11-19/h3-7,11-15,17,20,24H,8-10H2,1-2H3,(H2,31,39)(H,33,34)(H,35,38)/t17-,20-,24+/m1/s1.
What are the key properties of (2S)-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-(1H-imidazol-5-yl)propanamide?
(2S)-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-(1H-imidazol-5-yl)propanamide has a molecular weight of 566.49 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-(1H-imidazol-5-yl)propanamide is sourced from PubChem (CID 59727989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).