3-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-N-ethyl-5-methyl-6-N-(1-methylpyrazol-3-yl)pyridine-2,6-dicarboxamide

C32H40N8O4 — CID 178149904

IUPAC3-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-N-ethyl-5-methyl-6-N-(1-methylpyrazol-3-yl)pyridine-2,6-dicarboxamide
SMILESC=CC(=O)N1CCN(C[C@@H](Oc2cc(C)c(C(=O)Nc3ccn(C)n3)nc2C(=O)NCC)c2ccc(C3CC3)cn2)C[C@H]1C
InChIInChI=1S/C32H40N8O4/c1-6-28(41)40-15-14-39(18-21(40)4)19-26(24-11-10-23(17-34-24)22-8-9-22)44-25-16-20(3)29(36-30(25)31(42)33-7-2)32(43)35-27-12-13-38(5)37-27/h6,10-13,16-17,21-22,26H,1,7-9,14-15,18-19H2,2-5H3,(H,33,42)(H,35,37,43)/t21-,26-/m1/s1
InChIKeyCJAYIEZSNONYTN-QFQXNSOFSA-N
MW600.72 g/mol
LogP3.24
Rot. Bonds11

About 3-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-N-ethyl-5-methyl-6-N-(1-methylpyrazol-3-yl)pyridine-2,6-dicarboxamide

3-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-N-ethyl-5-methyl-6-N-(1-methylpyrazol-3-yl)pyridine-2,6-dicarboxamide (PubChem CID 178149904) has the molecular formula C32H40N8O4 and a molecular weight of 600.72 g/mol. Its IUPAC name is 3-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-N-ethyl-5-methyl-6-N-(1-methylpyrazol-3-yl)pyridine-2,6-dicarboxamide.

Molecular Properties

Compound Name3-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-N-ethyl-5-methyl-6-N-(1-methylpyrazol-3-yl)pyridine-2,6-dicarboxamide
PubChem CID178149904
Molecular FormulaC32H40N8O4
Molecular Weight600.72 g/mol
Exact Mass600.32
IUPAC Name3-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-N-ethyl-5-methyl-6-N-(1-methylpyrazol-3-yl)pyridine-2,6-dicarboxamide
SMILESC=CC(=O)N1CCN(C[C@@H](Oc2cc(C)c(C(=O)Nc3ccn(C)n3)nc2C(=O)NCC)c2ccc(C3CC3)cn2)C[C@H]1C
InChIInChI=1S/C32H40N8O4/c1-6-28(41)40-15-14-39(18-21(40)4)19-26(24-11-10-23(17-34-24)22-8-9-22)44-25-16-20(3)29(36-30(25)31(42)33-7-2)32(43)35-27-12-13-38(5)37-27/h6,10-13,16-17,21-22,26H,1,7-9,14-15,18-19H2,2-5H3,(H,33,42)(H,35,37,43)/t21-,26-/m1/s1
InChIKeyCJAYIEZSNONYTN-QFQXNSOFSA-N
XLogP3.24
TPSA134.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.72
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-N-ethyl-5-methyl-6-N-(1-methylpyrazol-3-yl)pyridine-2,6-dicarboxamide?
The IUPAC name of 3-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-N-ethyl-5-methyl-6-N-(1-methylpyrazol-3-yl)pyridine-2,6-dicarboxamide (CID 178149904) is 3-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-N-ethyl-5-methyl-6-N-(1-methylpyrazol-3-yl)pyridine-2,6-dicarboxamide.
What is the SMILES notation for 3-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-N-ethyl-5-methyl-6-N-(1-methylpyrazol-3-yl)pyridine-2,6-dicarboxamide?
The canonical SMILES for 3-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-N-ethyl-5-methyl-6-N-(1-methylpyrazol-3-yl)pyridine-2,6-dicarboxamide is C=CC(=O)N1CCN(C[C@@H](Oc2cc(C)c(C(=O)Nc3ccn(C)n3)nc2C(=O)NCC)c2ccc(C3CC3)cn2)C[C@H]1C.
What is the InChIKey of 3-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-N-ethyl-5-methyl-6-N-(1-methylpyrazol-3-yl)pyridine-2,6-dicarboxamide?
The InChIKey is CJAYIEZSNONYTN-QFQXNSOFSA-N. The full InChI is InChI=1S/C32H40N8O4/c1-6-28(41)40-15-14-39(18-21(40)4)19-26(24-11-10-23(17-34-24)22-8-9-22)44-25-16-20(3)29(36-30(25)31(42)33-7-2)32(43)35-27-12-13-38(5)37-27/h6,10-13,16-17,21-22,26H,1,7-9,14-15,18-19H2,2-5H3,(H,33,42)(H,35,37,43)/t21-,26-/m1/s1.
What are the key properties of 3-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-N-ethyl-5-methyl-6-N-(1-methylpyrazol-3-yl)pyridine-2,6-dicarboxamide?
3-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-N-ethyl-5-methyl-6-N-(1-methylpyrazol-3-yl)pyridine-2,6-dicarboxamide has a molecular weight of 600.72 g/mol, XLogP of 3.24, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-N-ethyl-5-methyl-6-N-(1-methylpyrazol-3-yl)pyridine-2,6-dicarboxamide is sourced from PubChem (CID 178149904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).