[(3R)-4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate

C29H34FN7O5 — CID 138703438

IUPAC[(3R)-4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate
SMILESCOC(=O)NC1CCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)OC(C)=O)CC1
InChIInChI=1S/C29H34FN7O5/c1-17(38)42-29(2,3)26(30)16-33-27(39)22-15-32-24(25-10-9-21-11-18(13-31)14-34-37(21)25)12-23(22)35-19-5-7-20(8-6-19)36-28(40)41-4/h9-12,14-15,19-20,26H,5-8,16H2,1-4H3,(H,32,35)(H,33,39)(H,36,40)/t19?,20?,26-/m1/s1
InChIKeyQYHZJVYCIFUHIE-XYVRPBRGSA-N
MW579.63 g/mol
LogP3.76
Rot. Bonds9

About [(3R)-4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate

[(3R)-4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate (PubChem CID 138703438) has the molecular formula C29H34FN7O5 and a molecular weight of 579.63 g/mol. Its IUPAC name is [(3R)-4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate.

Molecular Properties

Compound Name[(3R)-4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate
PubChem CID138703438
Molecular FormulaC29H34FN7O5
Molecular Weight579.63 g/mol
Exact Mass579.26
IUPAC Name[(3R)-4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate
SMILESCOC(=O)NC1CCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)OC(C)=O)CC1
InChIInChI=1S/C29H34FN7O5/c1-17(38)42-29(2,3)26(30)16-33-27(39)22-15-32-24(25-10-9-21-11-18(13-31)14-34-37(21)25)12-23(22)35-19-5-7-20(8-6-19)36-28(40)41-4/h9-12,14-15,19-20,26H,5-8,16H2,1-4H3,(H,32,35)(H,33,39)(H,36,40)/t19?,20?,26-/m1/s1
InChIKeyQYHZJVYCIFUHIE-XYVRPBRGSA-N
XLogP3.76
TPSA159.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.63
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(3R)-4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate?
The IUPAC name of [(3R)-4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate (CID 138703438) is [(3R)-4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate.
What is the SMILES notation for [(3R)-4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate?
The canonical SMILES for [(3R)-4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate is COC(=O)NC1CCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)OC(C)=O)CC1.
What is the InChIKey of [(3R)-4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate?
The InChIKey is QYHZJVYCIFUHIE-XYVRPBRGSA-N. The full InChI is InChI=1S/C29H34FN7O5/c1-17(38)42-29(2,3)26(30)16-33-27(39)22-15-32-24(25-10-9-21-11-18(13-31)14-34-37(21)25)12-23(22)35-19-5-7-20(8-6-19)36-28(40)41-4/h9-12,14-15,19-20,26H,5-8,16H2,1-4H3,(H,32,35)(H,33,39)(H,36,40)/t19?,20?,26-/m1/s1.
What are the key properties of [(3R)-4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate?
[(3R)-4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate has a molecular weight of 579.63 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate is sourced from PubChem (CID 138703438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).