4-[4,4,5,5,6,6-hexadeuterio-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-e]pyrazol-3-yl]quinoline-6-carboxamide

C22H19N5O — CID 131708758

IUPAC4-[4,4,5,5,6,6-hexadeuterio-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-e]pyrazol-3-yl]quinoline-6-carboxamide
SMILES[2H]C1([2H])c2c(-c3ccnc4ccc(C(N)=O)cc34)c(-c3cccc(C)n3)nn2C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C22H19N5O/c1-13-4-2-5-18(25-13)21-20(19-6-3-11-27(19)26-21)15-9-10-24-17-8-7-14(22(23)28)12-16(15)17/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,23,28)/i3D2,6D2,11D2
InChIKeyIVRXNBXKWIJUQB-MMIIMYRZSA-N
MW375.46 g/mol
LogP3.51
Rot. Bonds3

About 4-[4,4,5,5,6,6-hexadeuterio-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-e]pyrazol-3-yl]quinoline-6-carboxamide

4-[4,4,5,5,6,6-hexadeuterio-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-e]pyrazol-3-yl]quinoline-6-carboxamide (PubChem CID 131708758) has the molecular formula C22H19N5O and a molecular weight of 375.46 g/mol. Its IUPAC name is 4-[4,4,5,5,6,6-hexadeuterio-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-e]pyrazol-3-yl]quinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4,4,5,5,6,6-hexadeuterio-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-e]pyrazol-3-yl]quinoline-6-carboxamide
PubChem CID131708758
Molecular FormulaC22H19N5O
Molecular Weight375.46 g/mol
Exact Mass375.20
IUPAC Name4-[4,4,5,5,6,6-hexadeuterio-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-e]pyrazol-3-yl]quinoline-6-carboxamide
SMILES[2H]C1([2H])c2c(-c3ccnc4ccc(C(N)=O)cc34)c(-c3cccc(C)n3)nn2C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C22H19N5O/c1-13-4-2-5-18(25-13)21-20(19-6-3-11-27(19)26-21)15-9-10-24-17-8-7-14(22(23)28)12-16(15)17/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,23,28)/i3D2,6D2,11D2
InChIKeyIVRXNBXKWIJUQB-MMIIMYRZSA-N
XLogP3.51
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4,4,5,5,6,6-hexadeuterio-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-e]pyrazol-3-yl]quinoline-6-carboxamide?
The IUPAC name of 4-[4,4,5,5,6,6-hexadeuterio-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-e]pyrazol-3-yl]quinoline-6-carboxamide (CID 131708758) is 4-[4,4,5,5,6,6-hexadeuterio-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-e]pyrazol-3-yl]quinoline-6-carboxamide.
What is the SMILES notation for 4-[4,4,5,5,6,6-hexadeuterio-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-e]pyrazol-3-yl]quinoline-6-carboxamide?
The canonical SMILES for 4-[4,4,5,5,6,6-hexadeuterio-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-e]pyrazol-3-yl]quinoline-6-carboxamide is [2H]C1([2H])c2c(-c3ccnc4ccc(C(N)=O)cc34)c(-c3cccc(C)n3)nn2C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 4-[4,4,5,5,6,6-hexadeuterio-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-e]pyrazol-3-yl]quinoline-6-carboxamide?
The InChIKey is IVRXNBXKWIJUQB-MMIIMYRZSA-N. The full InChI is InChI=1S/C22H19N5O/c1-13-4-2-5-18(25-13)21-20(19-6-3-11-27(19)26-21)15-9-10-24-17-8-7-14(22(23)28)12-16(15)17/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,23,28)/i3D2,6D2,11D2.
What are the key properties of 4-[4,4,5,5,6,6-hexadeuterio-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-e]pyrazol-3-yl]quinoline-6-carboxamide?
4-[4,4,5,5,6,6-hexadeuterio-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-e]pyrazol-3-yl]quinoline-6-carboxamide has a molecular weight of 375.46 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4,5,5,6,6-hexadeuterio-2-(6-methyl-2-pyridinyl)pyrrolo[2,1-e]pyrazol-3-yl]quinoline-6-carboxamide is sourced from PubChem (CID 131708758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).