6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylic acid

C30H27FN8O5 — CID 118139938

IUPAC6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylic acid
SMILESCOc1ccc(CN(C)c2cc(Nc3cccn(-c4ccc(C(=O)O)cn4)c3=O)nn3c(C(=O)N[C@@H]4C[C@@H]4F)cnc23)cc1
InChIInChI=1S/C30H27FN8O5/c1-37(16-17-5-8-19(44-2)9-6-17)23-13-25(36-39-24(15-33-27(23)39)28(40)35-22-12-20(22)31)34-21-4-3-11-38(29(21)41)26-10-7-18(14-32-26)30(42)43/h3-11,13-15,20,22H,12,16H2,1-2H3,(H,34,36)(H,35,40)(H,42,43)/t20-,22+/m0/s1
InChIKeyLROYEIFRVUBCOB-RBBKRZOGSA-N
MW598.60 g/mol
LogP3.20
Rot. Bonds10

About 6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylic acid

6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylic acid (PubChem CID 118139938) has the molecular formula C30H27FN8O5 and a molecular weight of 598.60 g/mol. Its IUPAC name is 6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylic acid
PubChem CID118139938
Molecular FormulaC30H27FN8O5
Molecular Weight598.60 g/mol
Exact Mass598.21
IUPAC Name6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylic acid
SMILESCOc1ccc(CN(C)c2cc(Nc3cccn(-c4ccc(C(=O)O)cn4)c3=O)nn3c(C(=O)N[C@@H]4C[C@@H]4F)cnc23)cc1
InChIInChI=1S/C30H27FN8O5/c1-37(16-17-5-8-19(44-2)9-6-17)23-13-25(36-39-24(15-33-27(23)39)28(40)35-22-12-20(22)31)34-21-4-3-11-38(29(21)41)26-10-7-18(14-32-26)30(42)43/h3-11,13-15,20,22H,12,16H2,1-2H3,(H,34,36)(H,35,40)(H,42,43)/t20-,22+/m0/s1
InChIKeyLROYEIFRVUBCOB-RBBKRZOGSA-N
XLogP3.20
TPSA155.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.60
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylic acid (CID 118139938) is 6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylic acid is COc1ccc(CN(C)c2cc(Nc3cccn(-c4ccc(C(=O)O)cn4)c3=O)nn3c(C(=O)N[C@@H]4C[C@@H]4F)cnc23)cc1.
What is the InChIKey of 6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylic acid?
The InChIKey is LROYEIFRVUBCOB-RBBKRZOGSA-N. The full InChI is InChI=1S/C30H27FN8O5/c1-37(16-17-5-8-19(44-2)9-6-17)23-13-25(36-39-24(15-33-27(23)39)28(40)35-22-12-20(22)31)34-21-4-3-11-38(29(21)41)26-10-7-18(14-32-26)30(42)43/h3-11,13-15,20,22H,12,16H2,1-2H3,(H,34,36)(H,35,40)(H,42,43)/t20-,22+/m0/s1.
What are the key properties of 6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylic acid?
6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylic acid has a molecular weight of 598.60 g/mol, XLogP of 3.20, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 118139938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).