benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-(fluoromethyl)pyrrolidine-1-carboxylate

C21H21BrFN5O3 — CID 86707902

IUPACbenzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-(fluoromethyl)pyrrolidine-1-carboxylate
SMILESNC(=O)c1cnn2cc(Br)cc2c1N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1CF
InChIInChI=1S/C21H21BrFN5O3/c22-15-6-18-19(16(20(24)29)8-25-28(18)10-15)26-17-11-27(9-14(17)7-23)21(30)31-12-13-4-2-1-3-5-13/h1-6,8,10,14,17,26H,7,9,11-12H2,(H2,24,29)/t14-,17+/m0/s1
InChIKeyZFWCXLZLMHLRLN-WMLDXEAASA-N
MW490.33 g/mol
LogP3.21
Rot. Bonds6

About benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-(fluoromethyl)pyrrolidine-1-carboxylate

benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-(fluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 86707902) has the molecular formula C21H21BrFN5O3 and a molecular weight of 490.33 g/mol. Its IUPAC name is benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-(fluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-(fluoromethyl)pyrrolidine-1-carboxylate
PubChem CID86707902
Molecular FormulaC21H21BrFN5O3
Molecular Weight490.33 g/mol
Exact Mass489.08
IUPAC Namebenzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-(fluoromethyl)pyrrolidine-1-carboxylate
SMILESNC(=O)c1cnn2cc(Br)cc2c1N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1CF
InChIInChI=1S/C21H21BrFN5O3/c22-15-6-18-19(16(20(24)29)8-25-28(18)10-15)26-17-11-27(9-14(17)7-23)21(30)31-12-13-4-2-1-3-5-13/h1-6,8,10,14,17,26H,7,9,11-12H2,(H2,24,29)/t14-,17+/m0/s1
InChIKeyZFWCXLZLMHLRLN-WMLDXEAASA-N
XLogP3.21
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.33
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-(fluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-(fluoromethyl)pyrrolidine-1-carboxylate (CID 86707902) is benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-(fluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-(fluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-(fluoromethyl)pyrrolidine-1-carboxylate is NC(=O)c1cnn2cc(Br)cc2c1N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1CF.
What is the InChIKey of benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-(fluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is ZFWCXLZLMHLRLN-WMLDXEAASA-N. The full InChI is InChI=1S/C21H21BrFN5O3/c22-15-6-18-19(16(20(24)29)8-25-28(18)10-15)26-17-11-27(9-14(17)7-23)21(30)31-12-13-4-2-1-3-5-13/h1-6,8,10,14,17,26H,7,9,11-12H2,(H2,24,29)/t14-,17+/m0/s1.
What are the key properties of benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-(fluoromethyl)pyrrolidine-1-carboxylate?
benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-(fluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 490.33 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-(fluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 86707902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).