[(3R)-3-[5-(2,6-dichloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-4,4-dimethyl-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]-propylcarbamic acid

C23H27Cl2N7O5 — CID 87986940

IUPAC[(3R)-3-[5-(2,6-dichloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-4,4-dimethyl-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]-propylcarbamic acid
SMILESCCCN(C(=O)O)[C@@](C(=O)C(=O)Nc1ccn[nH]1)(c1nnc(-c2cc(Cl)nc(Cl)c2)o1)C(C)(C)CCC
InChIInChI=1S/C23H27Cl2N7O5/c1-5-8-22(3,4)23(32(10-6-2)21(35)36,17(33)18(34)28-16-7-9-26-29-16)20-31-30-19(37-20)13-11-14(24)27-15(25)12-13/h7,9,11-12H,5-6,8,10H2,1-4H3,(H,35,36)(H2,26,28,29,34)/t23-/m0/s1
InChIKeyWXQDIVVVRMSRPO-QHCPKHFHSA-N
MW552.42 g/mol
LogP4.78
Rot. Bonds11

About [(3R)-3-[5-(2,6-dichloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-4,4-dimethyl-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]-propylcarbamic acid

[(3R)-3-[5-(2,6-dichloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-4,4-dimethyl-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]-propylcarbamic acid (PubChem CID 87986940) has the molecular formula C23H27Cl2N7O5 and a molecular weight of 552.42 g/mol. Its IUPAC name is [(3R)-3-[5-(2,6-dichloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-4,4-dimethyl-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]-propylcarbamic acid.

Molecular Properties

Compound Name[(3R)-3-[5-(2,6-dichloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-4,4-dimethyl-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]-propylcarbamic acid
PubChem CID87986940
Molecular FormulaC23H27Cl2N7O5
Molecular Weight552.42 g/mol
Exact Mass551.15
IUPAC Name[(3R)-3-[5-(2,6-dichloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-4,4-dimethyl-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]-propylcarbamic acid
SMILESCCCN(C(=O)O)[C@@](C(=O)C(=O)Nc1ccn[nH]1)(c1nnc(-c2cc(Cl)nc(Cl)c2)o1)C(C)(C)CCC
InChIInChI=1S/C23H27Cl2N7O5/c1-5-8-22(3,4)23(32(10-6-2)21(35)36,17(33)18(34)28-16-7-9-26-29-16)20-31-30-19(37-20)13-11-14(24)27-15(25)12-13/h7,9,11-12H,5-6,8,10H2,1-4H3,(H,35,36)(H2,26,28,29,34)/t23-/m0/s1
InChIKeyWXQDIVVVRMSRPO-QHCPKHFHSA-N
XLogP4.78
TPSA167.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.42
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[5-(2,6-dichloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-4,4-dimethyl-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]-propylcarbamic acid?
The IUPAC name of [(3R)-3-[5-(2,6-dichloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-4,4-dimethyl-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]-propylcarbamic acid (CID 87986940) is [(3R)-3-[5-(2,6-dichloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-4,4-dimethyl-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]-propylcarbamic acid.
What is the SMILES notation for [(3R)-3-[5-(2,6-dichloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-4,4-dimethyl-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]-propylcarbamic acid?
The canonical SMILES for [(3R)-3-[5-(2,6-dichloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-4,4-dimethyl-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]-propylcarbamic acid is CCCN(C(=O)O)[C@@](C(=O)C(=O)Nc1ccn[nH]1)(c1nnc(-c2cc(Cl)nc(Cl)c2)o1)C(C)(C)CCC.
What is the InChIKey of [(3R)-3-[5-(2,6-dichloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-4,4-dimethyl-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]-propylcarbamic acid?
The InChIKey is WXQDIVVVRMSRPO-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H27Cl2N7O5/c1-5-8-22(3,4)23(32(10-6-2)21(35)36,17(33)18(34)28-16-7-9-26-29-16)20-31-30-19(37-20)13-11-14(24)27-15(25)12-13/h7,9,11-12H,5-6,8,10H2,1-4H3,(H,35,36)(H2,26,28,29,34)/t23-/m0/s1.
What are the key properties of [(3R)-3-[5-(2,6-dichloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-4,4-dimethyl-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]-propylcarbamic acid?
[(3R)-3-[5-(2,6-dichloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-4,4-dimethyl-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]-propylcarbamic acid has a molecular weight of 552.42 g/mol, XLogP of 4.78, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[5-(2,6-dichloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-4,4-dimethyl-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]-propylcarbamic acid is sourced from PubChem (CID 87986940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).