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

C31H34FN9O3 — CID 138704064

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(N2CCN(C3COC3)CC2)nc1
InChIInChI=1S/C31H34FN9O3/c1-31(2,43)28(32)17-36-30(42)24-16-34-26(27-5-4-22-11-20(13-33)14-37-41(22)27)12-25(24)38-21-3-6-29(35-15-21)40-9-7-39(8-10-40)23-18-44-19-23/h3-6,11-12,14-16,23,28,43H,7-10,17-19H2,1-2H3,(H,34,38)(H,36,42)/t28-/m1/s1
InChIKeyAREHHRCPZMGJRN-MUUNZHRXSA-N
MW599.67 g/mol
LogP2.77
Rot. Bonds9

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyridine-3-carboxamide (PubChem CID 138704064) has the molecular formula C31H34FN9O3 and a molecular weight of 599.67 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyridine-3-carboxamide
PubChem CID138704064
Molecular FormulaC31H34FN9O3
Molecular Weight599.67 g/mol
Exact Mass599.28
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(N2CCN(C3COC3)CC2)nc1
InChIInChI=1S/C31H34FN9O3/c1-31(2,43)28(32)17-36-30(42)24-16-34-26(27-5-4-22-11-20(13-33)14-37-41(22)27)12-25(24)38-21-3-6-29(35-15-21)40-9-7-39(8-10-40)23-18-44-19-23/h3-6,11-12,14-16,23,28,43H,7-10,17-19H2,1-2H3,(H,34,38)(H,36,42)/t28-/m1/s1
InChIKeyAREHHRCPZMGJRN-MUUNZHRXSA-N
XLogP2.77
TPSA143.94 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.67
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyridine-3-carboxamide?
The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyridine-3-carboxamide (CID 138704064) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(N2CCN(C3COC3)CC2)nc1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyridine-3-carboxamide?
The InChIKey is AREHHRCPZMGJRN-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H34FN9O3/c1-31(2,43)28(32)17-36-30(42)24-16-34-26(27-5-4-22-11-20(13-33)14-37-41(22)27)12-25(24)38-21-3-6-29(35-15-21)40-9-7-39(8-10-40)23-18-44-19-23/h3-6,11-12,14-16,23,28,43H,7-10,17-19H2,1-2H3,(H,34,38)(H,36,42)/t28-/m1/s1.
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyridine-3-carboxamide has a molecular weight of 599.67 g/mol, XLogP of 2.77, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).