N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

C20H22Cl2FN7O3 — CID 167527330

IUPACN-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)N[C@@H](CCCC(Cl)Cl)C(=O)Nc1ccc(-c2c(C)n[nH]c2C)c(F)n1
InChIInChI=1S/C20H22Cl2FN7O3/c1-9-16(10(2)28-27-9)12-7-8-15(25-18(12)23)26-19(31)13(5-4-6-14(21)22)24-20(32)17-11(3)29-33-30-17/h7-8,13-14H,4-6H2,1-3H3,(H,24,32)(H,27,28)(H,25,26,31)/t13-/m0/s1
InChIKeyMGGUEKRYWHKSBX-ZDUSSCGKSA-N
MW498.35 g/mol
LogP3.63
Rot. Bonds9

About N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 167527330) has the molecular formula C20H22Cl2FN7O3 and a molecular weight of 498.35 g/mol. Its IUPAC name is N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID167527330
Molecular FormulaC20H22Cl2FN7O3
Molecular Weight498.35 g/mol
Exact Mass497.11
IUPAC NameN-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)N[C@@H](CCCC(Cl)Cl)C(=O)Nc1ccc(-c2c(C)n[nH]c2C)c(F)n1
InChIInChI=1S/C20H22Cl2FN7O3/c1-9-16(10(2)28-27-9)12-7-8-15(25-18(12)23)26-19(31)13(5-4-6-14(21)22)24-20(32)17-11(3)29-33-30-17/h7-8,13-14H,4-6H2,1-3H3,(H,24,32)(H,27,28)(H,25,26,31)/t13-/m0/s1
InChIKeyMGGUEKRYWHKSBX-ZDUSSCGKSA-N
XLogP3.63
TPSA138.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.35
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 167527330) is N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is Cc1nonc1C(=O)N[C@@H](CCCC(Cl)Cl)C(=O)Nc1ccc(-c2c(C)n[nH]c2C)c(F)n1.
What is the InChIKey of N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is MGGUEKRYWHKSBX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22Cl2FN7O3/c1-9-16(10(2)28-27-9)12-7-8-15(25-18(12)23)26-19(31)13(5-4-6-14(21)22)24-20(32)17-11(3)29-33-30-17/h7-8,13-14H,4-6H2,1-3H3,(H,24,32)(H,27,28)(H,25,26,31)/t13-/m0/s1.
What are the key properties of N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 498.35 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6,6-dichloro-1-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-1-oxohexan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 167527330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).