5-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]pentanoic acid

C38H44N10O5S2 — CID 175846751

IUPAC5-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]pentanoic acid
SMILESCc1cc(N(C)c2ccc(-c3cnn(CC45CC6CC(CC(C6)C4)C5)c3C)c(C(=O)NS(=O)(=O)CCCCC(=O)O)n2)nnc1Nc1nc2cccnc2s1
InChIInChI=1S/C38H44N10O5S2/c1-22-13-31(44-45-34(22)43-37-41-29-7-6-11-39-36(29)54-37)47(3)30-10-9-27(33(42-30)35(51)46-55(52,53)12-5-4-8-32(49)50)28-20-40-48(23(28)2)21-38-17-24-14-25(18-38)16-26(15-24)19-38/h6-7,9-11,13,20,24-26H,4-5,8,12,14-19,21H2,1-3H3,(H,46,51)(H,49,50)(H,41,43,45)
InChIKeyXORDEEQMWKZTFL-UHFFFAOYSA-N
MW784.97 g/mol
LogP6.40
Rot. Bonds14

About 5-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]pentanoic acid

5-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]pentanoic acid (PubChem CID 175846751) has the molecular formula C38H44N10O5S2 and a molecular weight of 784.97 g/mol. Its IUPAC name is 5-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]pentanoic acid.

Molecular Properties

Compound Name5-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]pentanoic acid
PubChem CID175846751
Molecular FormulaC38H44N10O5S2
Molecular Weight784.97 g/mol
Exact Mass784.29
IUPAC Name5-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]pentanoic acid
SMILESCc1cc(N(C)c2ccc(-c3cnn(CC45CC6CC(CC(C6)C4)C5)c3C)c(C(=O)NS(=O)(=O)CCCCC(=O)O)n2)nnc1Nc1nc2cccnc2s1
InChIInChI=1S/C38H44N10O5S2/c1-22-13-31(44-45-34(22)43-37-41-29-7-6-11-39-36(29)54-37)47(3)30-10-9-27(33(42-30)35(51)46-55(52,53)12-5-4-8-32(49)50)28-20-40-48(23(28)2)21-38-17-24-14-25(18-38)16-26(15-24)19-38/h6-7,9-11,13,20,24-26H,4-5,8,12,14-19,21H2,1-3H3,(H,46,51)(H,49,50)(H,41,43,45)
InChIKeyXORDEEQMWKZTFL-UHFFFAOYSA-N
XLogP6.40
TPSA198.08 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.97
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]pentanoic acid?
The IUPAC name of 5-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]pentanoic acid (CID 175846751) is 5-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]pentanoic acid.
What is the SMILES notation for 5-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]pentanoic acid?
The canonical SMILES for 5-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]pentanoic acid is Cc1cc(N(C)c2ccc(-c3cnn(CC45CC6CC(CC(C6)C4)C5)c3C)c(C(=O)NS(=O)(=O)CCCCC(=O)O)n2)nnc1Nc1nc2cccnc2s1.
What is the InChIKey of 5-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]pentanoic acid?
The InChIKey is XORDEEQMWKZTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N10O5S2/c1-22-13-31(44-45-34(22)43-37-41-29-7-6-11-39-36(29)54-37)47(3)30-10-9-27(33(42-30)35(51)46-55(52,53)12-5-4-8-32(49)50)28-20-40-48(23(28)2)21-38-17-24-14-25(18-38)16-26(15-24)19-38/h6-7,9-11,13,20,24-26H,4-5,8,12,14-19,21H2,1-3H3,(H,46,51)(H,49,50)(H,41,43,45).
What are the key properties of 5-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]pentanoic acid?
5-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]pentanoic acid has a molecular weight of 784.97 g/mol, XLogP of 6.40, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[methyl-[5-methyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyridazin-3-yl]amino]pyridine-2-carbonyl]sulfamoyl]pentanoic acid is sourced from PubChem (CID 175846751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).