3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylic acid

C24H26BrN5O6 — CID 135318710

IUPAC3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylic acid
SMILESC=CCOCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(C)C[C@H]2N1C(=O)Cn1nc(C(C)=O)cc1C(=O)O
InChIInChI=1S/C24H26BrN5O6/c1-4-7-36-12-14-5-6-19(25)26-21(14)27-22(33)17-9-24(3)10-18(24)30(17)20(32)11-29-16(23(34)35)8-15(28-29)13(2)31/h4-6,8,17-18H,1,7,9-12H2,2-3H3,(H,34,35)(H,26,27,33)/t17-,18+,24-/m0/s1
InChIKeySHDJDNAHDUGZQP-RHGYRFJNSA-N
MW560.41 g/mol
LogP2.66
Rot. Bonds10

About 3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylic acid

3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylic acid (PubChem CID 135318710) has the molecular formula C24H26BrN5O6 and a molecular weight of 560.41 g/mol. Its IUPAC name is 3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylic acid
PubChem CID135318710
Molecular FormulaC24H26BrN5O6
Molecular Weight560.41 g/mol
Exact Mass559.11
IUPAC Name3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylic acid
SMILESC=CCOCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(C)C[C@H]2N1C(=O)Cn1nc(C(C)=O)cc1C(=O)O
InChIInChI=1S/C24H26BrN5O6/c1-4-7-36-12-14-5-6-19(25)26-21(14)27-22(33)17-9-24(3)10-18(24)30(17)20(32)11-29-16(23(34)35)8-15(28-29)13(2)31/h4-6,8,17-18H,1,7,9-12H2,2-3H3,(H,34,35)(H,26,27,33)/t17-,18+,24-/m0/s1
InChIKeySHDJDNAHDUGZQP-RHGYRFJNSA-N
XLogP2.66
TPSA143.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.41
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylic acid (CID 135318710) is 3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylic acid is C=CCOCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(C)C[C@H]2N1C(=O)Cn1nc(C(C)=O)cc1C(=O)O.
What is the InChIKey of 3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylic acid?
The InChIKey is SHDJDNAHDUGZQP-RHGYRFJNSA-N. The full InChI is InChI=1S/C24H26BrN5O6/c1-4-7-36-12-14-5-6-19(25)26-21(14)27-22(33)17-9-24(3)10-18(24)30(17)20(32)11-29-16(23(34)35)8-15(28-29)13(2)31/h4-6,8,17-18H,1,7,9-12H2,2-3H3,(H,34,35)(H,26,27,33)/t17-,18+,24-/m0/s1.
What are the key properties of 3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylic acid?
3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylic acid has a molecular weight of 560.41 g/mol, XLogP of 2.66, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 135318710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).