4-[[6-(4-acetamidopiperidin-1-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C31H34FN9O3 — CID 138703826

IUPAC4-[[6-(4-acetamidopiperidin-1-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(=O)NC1CCN(c2ccc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cn2)CC1
InChIInChI=1S/C31H34FN9O3/c1-19(42)38-21-8-10-40(11-9-21)29-7-4-22(16-35-29)39-25-13-26(27-6-5-23-12-20(14-33)15-37-41(23)27)34-17-24(25)30(43)36-18-28(32)31(2,3)44/h4-7,12-13,15-17,21,28,44H,8-11,18H2,1-3H3,(H,34,39)(H,36,43)(H,38,42)/t28-/m1/s1
InChIKeyWWSLCBVEMNFYQR-MUUNZHRXSA-N
MW599.67 g/mol
LogP3.35
Rot. Bonds9

About 4-[[6-(4-acetamidopiperidin-1-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

4-[[6-(4-acetamidopiperidin-1-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138703826) has the molecular formula C31H34FN9O3 and a molecular weight of 599.67 g/mol. Its IUPAC name is 4-[[6-(4-acetamidopiperidin-1-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[6-(4-acetamidopiperidin-1-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID138703826
Molecular FormulaC31H34FN9O3
Molecular Weight599.67 g/mol
Exact Mass599.28
IUPAC Name4-[[6-(4-acetamidopiperidin-1-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(=O)NC1CCN(c2ccc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cn2)CC1
InChIInChI=1S/C31H34FN9O3/c1-19(42)38-21-8-10-40(11-9-21)29-7-4-22(16-35-29)39-25-13-26(27-6-5-23-12-20(14-33)15-37-41(23)27)34-17-24(25)30(43)36-18-28(32)31(2,3)44/h4-7,12-13,15-17,21,28,44H,8-11,18H2,1-3H3,(H,34,39)(H,36,43)(H,38,42)/t28-/m1/s1
InChIKeyWWSLCBVEMNFYQR-MUUNZHRXSA-N
XLogP3.35
TPSA160.57 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.67
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-acetamidopiperidin-1-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The IUPAC name of 4-[[6-(4-acetamidopiperidin-1-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138703826) is 4-[[6-(4-acetamidopiperidin-1-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[6-(4-acetamidopiperidin-1-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The canonical SMILES for 4-[[6-(4-acetamidopiperidin-1-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(=O)NC1CCN(c2ccc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cn2)CC1.
What is the InChIKey of 4-[[6-(4-acetamidopiperidin-1-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is WWSLCBVEMNFYQR-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H34FN9O3/c1-19(42)38-21-8-10-40(11-9-21)29-7-4-22(16-35-29)39-25-13-26(27-6-5-23-12-20(14-33)15-37-41(23)27)34-17-24(25)30(43)36-18-28(32)31(2,3)44/h4-7,12-13,15-17,21,28,44H,8-11,18H2,1-3H3,(H,34,39)(H,36,43)(H,38,42)/t28-/m1/s1.
What are the key properties of 4-[[6-(4-acetamidopiperidin-1-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
4-[[6-(4-acetamidopiperidin-1-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 599.67 g/mol, XLogP of 3.35, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-acetamidopiperidin-1-yl)-3-pyridinyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 138703826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).