6-bromo-4-[[(3R,4R)-3-ethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate

C35H48Br2N10O4 — CID 158159297

IUPAC6-bromo-4-[[(3R,4R)-3-ethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate
SMILESCC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12.CC[C@@H]1CNCC[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12
InChIInChI=1S/C20H28BrN5O3.C15H20BrN5O/c1-5-12-10-25(19(28)29-20(2,3)4)7-6-15(12)24-17-14(18(22)27)9-23-26-11-13(21)8-16(17)26;1-2-9-6-18-4-3-12(9)20-14-11(15(17)22)7-19-21-8-10(16)5-13(14)21/h8-9,11-12,15,24H,5-7,10H2,1-4H3,(H2,22,27);5,7-9,12,18,20H,2-4,6H2,1H3,(H2,17,22)/t12-,15-;9-,12-/m11/s1
InChIKeyFWBPECSQOMYJOR-GKLXBYAPSA-N
MW832.64 g/mol
LogP5.64
Rot. Bonds8

About 6-bromo-4-[[(3R,4R)-3-ethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate

6-bromo-4-[[(3R,4R)-3-ethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate (PubChem CID 158159297) has the molecular formula C35H48Br2N10O4 and a molecular weight of 832.64 g/mol. Its IUPAC name is 6-bromo-4-[[(3R,4R)-3-ethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate.

Molecular Properties

Compound Name6-bromo-4-[[(3R,4R)-3-ethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate
PubChem CID158159297
Molecular FormulaC35H48Br2N10O4
Molecular Weight832.64 g/mol
Exact Mass830.22
IUPAC Name6-bromo-4-[[(3R,4R)-3-ethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate
SMILESCC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12.CC[C@@H]1CNCC[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12
InChIInChI=1S/C20H28BrN5O3.C15H20BrN5O/c1-5-12-10-25(19(28)29-20(2,3)4)7-6-15(12)24-17-14(18(22)27)9-23-26-11-13(21)8-16(17)26;1-2-9-6-18-4-3-12(9)20-14-11(15(17)22)7-19-21-8-10(16)5-13(14)21/h8-9,11-12,15,24H,5-7,10H2,1-4H3,(H2,22,27);5,7-9,12,18,20H,2-4,6H2,1H3,(H2,17,22)/t12-,15-;9-,12-/m11/s1
InChIKeyFWBPECSQOMYJOR-GKLXBYAPSA-N
XLogP5.64
TPSA186.41 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.64
LogP ≤ 55.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 6-bromo-4-[[(3R,4R)-3-ethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate with MolForge

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Related Compounds

N-[2-methyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 71283495
methyl (3S,4S)-3-[[3-carbamoyl-6-[6-(methylcarbamoyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate
CID 91937375
3-[(6-Bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-(fluoromethyl)pyrrolidine-1-carboxylic acid
CID 68291274
4-[(6-Bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-fluoro-3-methylpyrrolidine-1-carboxylic acid
CID 68291435
1-[3-[[3-Carbamoyl-6-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(3-methyl-2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide
CID 123758025
tert-butyl N-[(3R,5R)-1-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate
CID 156829876
Tert-butyl 4-[2-(4-bromo-2-fluorophenyl)-3-carbamoylpyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate
CID 164537633
4-[2-[5-bromo-3-[[6-(1-methylpyrazol-4-yl)pyridine-2-carbonyl]amino]-2-pyridinyl]cyclopropyl]-N-(5-bromo-2-methyl-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridine-2-carboxamide
CID 165129844
tert-butyl (3R,4R)-4-[(5-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
CID 168214623
tert-butyl N-[1-[2-[(7-bromo-8-fluoro-1,3-dimethylpyrrolo[1,2-a]pyrazin-4-yl)methyl]-7-carbamoylindazol-4-yl]piperidin-4-yl]carbamate
CID 172304154
(3R,4S)-3-tert-butyl-4-[[3-carbamoyl-6-[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-3-ethylpyrrolidine-1-carboxylic acid
CID 68290684
Tert-butyl 3-[[3-carbamoyl-6-[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate
CID 68290685

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[[(3R,4R)-3-ethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate?
The IUPAC name of 6-bromo-4-[[(3R,4R)-3-ethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate (CID 158159297) is 6-bromo-4-[[(3R,4R)-3-ethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate.
What is the SMILES notation for 6-bromo-4-[[(3R,4R)-3-ethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate?
The canonical SMILES for 6-bromo-4-[[(3R,4R)-3-ethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate is CC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12.CC[C@@H]1CNCC[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12.
What is the InChIKey of 6-bromo-4-[[(3R,4R)-3-ethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate?
The InChIKey is FWBPECSQOMYJOR-GKLXBYAPSA-N. The full InChI is InChI=1S/C20H28BrN5O3.C15H20BrN5O/c1-5-12-10-25(19(28)29-20(2,3)4)7-6-15(12)24-17-14(18(22)27)9-23-26-11-13(21)8-16(17)26;1-2-9-6-18-4-3-12(9)20-14-11(15(17)22)7-19-21-8-10(16)5-13(14)21/h8-9,11-12,15,24H,5-7,10H2,1-4H3,(H2,22,27);5,7-9,12,18,20H,2-4,6H2,1H3,(H2,17,22)/t12-,15-;9-,12-/m11/s1.
What are the key properties of 6-bromo-4-[[(3R,4R)-3-ethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate?
6-bromo-4-[[(3R,4R)-3-ethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate has a molecular weight of 832.64 g/mol, XLogP of 5.64, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[[(3R,4R)-3-ethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate is sourced from PubChem (CID 158159297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).