methyl 4-[3-carbamoyl-4-[[6-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carbonyl]amino]pyrazol-1-yl]benzoate

C30H31N7O6 — CID 160976953

IUPACmethyl 4-[3-carbamoyl-4-[[6-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carbonyl]amino]pyrazol-1-yl]benzoate
SMILESCCN(C(=O)OC(C)(C)C)c1cc(-c2cccc(C(=O)Nc3cn(-c4ccc(C(=O)OC)cc4)nc3C(N)=O)n2)ccn1
InChIInChI=1S/C30H31N7O6/c1-6-36(29(41)43-30(2,3)4)24-16-19(14-15-32-24)21-8-7-9-22(33-21)27(39)34-23-17-37(35-25(23)26(31)38)20-12-10-18(11-13-20)28(40)42-5/h7-17H,6H2,1-5H3,(H2,31,38)(H,34,39)
InChIKeyRERSJOBFOQYKQE-UHFFFAOYSA-N
MW585.62 g/mol
LogP4.23
Rot. Bonds8

About methyl 4-[3-carbamoyl-4-[[6-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carbonyl]amino]pyrazol-1-yl]benzoate

methyl 4-[3-carbamoyl-4-[[6-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carbonyl]amino]pyrazol-1-yl]benzoate (PubChem CID 160976953) has the molecular formula C30H31N7O6 and a molecular weight of 585.62 g/mol. Its IUPAC name is methyl 4-[3-carbamoyl-4-[[6-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carbonyl]amino]pyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-carbamoyl-4-[[6-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carbonyl]amino]pyrazol-1-yl]benzoate
PubChem CID160976953
Molecular FormulaC30H31N7O6
Molecular Weight585.62 g/mol
Exact Mass585.23
IUPAC Namemethyl 4-[3-carbamoyl-4-[[6-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carbonyl]amino]pyrazol-1-yl]benzoate
SMILESCCN(C(=O)OC(C)(C)C)c1cc(-c2cccc(C(=O)Nc3cn(-c4ccc(C(=O)OC)cc4)nc3C(N)=O)n2)ccn1
InChIInChI=1S/C30H31N7O6/c1-6-36(29(41)43-30(2,3)4)24-16-19(14-15-32-24)21-8-7-9-22(33-21)27(39)34-23-17-37(35-25(23)26(31)38)20-12-10-18(11-13-20)28(40)42-5/h7-17H,6H2,1-5H3,(H2,31,38)(H,34,39)
InChIKeyRERSJOBFOQYKQE-UHFFFAOYSA-N
XLogP4.23
TPSA171.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.62
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-carbamoyl-4-[[6-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carbonyl]amino]pyrazol-1-yl]benzoate?
The IUPAC name of methyl 4-[3-carbamoyl-4-[[6-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carbonyl]amino]pyrazol-1-yl]benzoate (CID 160976953) is methyl 4-[3-carbamoyl-4-[[6-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carbonyl]amino]pyrazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-carbamoyl-4-[[6-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carbonyl]amino]pyrazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-carbamoyl-4-[[6-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carbonyl]amino]pyrazol-1-yl]benzoate is CCN(C(=O)OC(C)(C)C)c1cc(-c2cccc(C(=O)Nc3cn(-c4ccc(C(=O)OC)cc4)nc3C(N)=O)n2)ccn1.
What is the InChIKey of methyl 4-[3-carbamoyl-4-[[6-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carbonyl]amino]pyrazol-1-yl]benzoate?
The InChIKey is RERSJOBFOQYKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O6/c1-6-36(29(41)43-30(2,3)4)24-16-19(14-15-32-24)21-8-7-9-22(33-21)27(39)34-23-17-37(35-25(23)26(31)38)20-12-10-18(11-13-20)28(40)42-5/h7-17H,6H2,1-5H3,(H2,31,38)(H,34,39).
What are the key properties of methyl 4-[3-carbamoyl-4-[[6-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carbonyl]amino]pyrazol-1-yl]benzoate?
methyl 4-[3-carbamoyl-4-[[6-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carbonyl]amino]pyrazol-1-yl]benzoate has a molecular weight of 585.62 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-carbamoyl-4-[[6-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carbonyl]amino]pyrazol-1-yl]benzoate is sourced from PubChem (CID 160976953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).