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

C32H35FN8O4 — CID 170159300

IUPAC4-[1-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]-2,3-dihydroindol-4-yl]piperazine-1-carboxylic acid
SMILESCOc1ccc(CN(C)c2cc(N3CCc4c(N5CCN(C(=O)O)CC5)cccc43)nn3c(C(=O)N[C@@H]4C[C@@H]4F)cnc23)cc1
InChIInChI=1S/C32H35FN8O4/c1-37(19-20-6-8-21(45-2)9-7-20)27-17-29(36-41-28(18-34-30(27)41)31(42)35-24-16-23(24)33)40-11-10-22-25(4-3-5-26(22)40)38-12-14-39(15-13-38)32(43)44/h3-9,17-18,23-24H,10-16,19H2,1-2H3,(H,35,42)(H,43,44)/t23-,24+/m0/s1
InChIKeyXDCVCZUZPIOWGI-BJKOFHAPSA-N
MW614.68 g/mol
LogP3.71
Rot. Bonds8

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

4-[1-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]-2,3-dihydroindol-4-yl]piperazine-1-carboxylic acid (PubChem CID 170159300) has the molecular formula C32H35FN8O4 and a molecular weight of 614.68 g/mol. Its IUPAC name is 4-[1-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]-2,3-dihydroindol-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]-2,3-dihydroindol-4-yl]piperazine-1-carboxylic acid
PubChem CID170159300
Molecular FormulaC32H35FN8O4
Molecular Weight614.68 g/mol
Exact Mass614.28
IUPAC Name4-[1-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]-2,3-dihydroindol-4-yl]piperazine-1-carboxylic acid
SMILESCOc1ccc(CN(C)c2cc(N3CCc4c(N5CCN(C(=O)O)CC5)cccc43)nn3c(C(=O)N[C@@H]4C[C@@H]4F)cnc23)cc1
InChIInChI=1S/C32H35FN8O4/c1-37(19-20-6-8-21(45-2)9-7-20)27-17-29(36-41-28(18-34-30(27)41)31(42)35-24-16-23(24)33)40-11-10-22-25(4-3-5-26(22)40)38-12-14-39(15-13-38)32(43)44/h3-9,17-18,23-24H,10-16,19H2,1-2H3,(H,35,42)(H,43,44)/t23-,24+/m0/s1
InChIKeyXDCVCZUZPIOWGI-BJKOFHAPSA-N
XLogP3.71
TPSA118.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.68
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]-2,3-dihydroindol-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[1-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]-2,3-dihydroindol-4-yl]piperazine-1-carboxylic acid (CID 170159300) is 4-[1-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]-2,3-dihydroindol-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[1-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]-2,3-dihydroindol-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[1-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]-2,3-dihydroindol-4-yl]piperazine-1-carboxylic acid is COc1ccc(CN(C)c2cc(N3CCc4c(N5CCN(C(=O)O)CC5)cccc43)nn3c(C(=O)N[C@@H]4C[C@@H]4F)cnc23)cc1.
What is the InChIKey of 4-[1-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]-2,3-dihydroindol-4-yl]piperazine-1-carboxylic acid?
The InChIKey is XDCVCZUZPIOWGI-BJKOFHAPSA-N. The full InChI is InChI=1S/C32H35FN8O4/c1-37(19-20-6-8-21(45-2)9-7-20)27-17-29(36-41-28(18-34-30(27)41)31(42)35-24-16-23(24)33)40-11-10-22-25(4-3-5-26(22)40)38-12-14-39(15-13-38)32(43)44/h3-9,17-18,23-24H,10-16,19H2,1-2H3,(H,35,42)(H,43,44)/t23-,24+/m0/s1.
What are the key properties of 4-[1-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]-2,3-dihydroindol-4-yl]piperazine-1-carboxylic acid?
4-[1-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]-2,3-dihydroindol-4-yl]piperazine-1-carboxylic acid has a molecular weight of 614.68 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]-2,3-dihydroindol-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 170159300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).