tert-butyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-ethylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[[3-carbamoyl-6-[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate

C48H65BrN12O7 — CID 158271743

IUPACtert-butyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-ethylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[[3-carbamoyl-6-[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate
SMILESCC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccc(CNC(=O)C(C)C)nc3)cc12.CC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12
InChIInChI=1S/C29H39N7O4.C19H26BrN5O3/c1-7-18-14-35(28(39)40-29(4,5)6)16-23(18)34-25-22(26(30)37)13-33-36-15-20(10-24(25)36)19-8-9-21(31-11-19)12-32-27(38)17(2)3;1-5-11-8-24(18(27)28-19(2,3)4)10-14(11)23-16-13(17(21)26)7-22-25-9-12(20)6-15(16)25/h8-11,13,15,17-18,23,34H,7,12,14,16H2,1-6H3,(H2,30,37)(H,32,38);6-7,9,11,14,23H,5,8,10H2,1-4H3,(H2,21,26)/t18-,23+;11-,14+/m00/s1
InChIKeyGJCQIKCWQRUBEX-CNPXVNKFSA-N
MW1002.03 g/mol
LogP7.08
Rot. Bonds12

About tert-butyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-ethylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[[3-carbamoyl-6-[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-ethylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[[3-carbamoyl-6-[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate (PubChem CID 158271743) has the molecular formula C48H65BrN12O7 and a molecular weight of 1002.03 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-ethylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[[3-carbamoyl-6-[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-ethylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[[3-carbamoyl-6-[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate
PubChem CID158271743
Molecular FormulaC48H65BrN12O7
Molecular Weight1002.03 g/mol
Exact Mass1000.43
IUPAC Nametert-butyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-ethylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[[3-carbamoyl-6-[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate
SMILESCC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccc(CNC(=O)C(C)C)nc3)cc12.CC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12
InChIInChI=1S/C29H39N7O4.C19H26BrN5O3/c1-7-18-14-35(28(39)40-29(4,5)6)16-23(18)34-25-22(26(30)37)13-33-36-15-20(10-24(25)36)19-8-9-21(31-11-19)12-32-27(38)17(2)3;1-5-11-8-24(18(27)28-19(2,3)4)10-14(11)23-16-13(17(21)26)7-22-25-9-12(20)6-15(16)25/h8-11,13,15,17-18,23,34H,7,12,14,16H2,1-6H3,(H2,30,37)(H,32,38);6-7,9,11,14,23H,5,8,10H2,1-4H3,(H2,21,26)/t18-,23+;11-,14+/m00/s1
InChIKeyGJCQIKCWQRUBEX-CNPXVNKFSA-N
XLogP7.08
TPSA245.91 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.03
LogP ≤ 57.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze tert-butyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-ethylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[[3-carbamoyl-6-[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-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
N-(5-(2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl)-2-methylpyridin-3-yl)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo(1,5-a)pyridine-3-carboxamide
CID 71283628
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
Tert-butyl 4-[1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]piperazine-1-carboxylate
CID 145968292
tert-butyl N-[(7R)-2-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
CID 156829068
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
2,2,2-trifluoro-N-[1-oxo-1-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)propan-2-yl]acetamide;2,2,2-trifluoro-N-[(2R)-1-oxo-1-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)propan-2-yl]acetamide;2,2,2-trifluoro-N-[(2S)-1-oxo-1-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)propan-2-yl]acetamide
CID 158799662
Tert-butyl 4-[2-(4-bromo-2-fluorophenyl)-3-carbamoylpyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate
CID 164537633
tert-butyl (3R,4R)-4-[(5-bromopyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
CID 168214623
tert-butyl (1R,3S,4S)-3-[4-[1-[4-fluoro-2-(2-propan-2-ylpyrazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-3-carbonyl]piperidine-1-carbonyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 172193217
N-[5-[2-(dimethylamino)ethylcarbamoyl]-3-pyridinyl]-6-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 146161498
(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-ethylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[[3-carbamoyl-6-[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-ethylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[[3-carbamoyl-6-[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate (CID 158271743) is tert-butyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-ethylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[[3-carbamoyl-6-[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-ethylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[[3-carbamoyl-6-[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-ethylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[[3-carbamoyl-6-[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate is CC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccc(CNC(=O)C(C)C)nc3)cc12.CC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12.
What is the InChIKey of tert-butyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-ethylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[[3-carbamoyl-6-[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate?
The InChIKey is GJCQIKCWQRUBEX-CNPXVNKFSA-N. The full InChI is InChI=1S/C29H39N7O4.C19H26BrN5O3/c1-7-18-14-35(28(39)40-29(4,5)6)16-23(18)34-25-22(26(30)37)13-33-36-15-20(10-24(25)36)19-8-9-21(31-11-19)12-32-27(38)17(2)3;1-5-11-8-24(18(27)28-19(2,3)4)10-14(11)23-16-13(17(21)26)7-22-25-9-12(20)6-15(16)25/h8-11,13,15,17-18,23,34H,7,12,14,16H2,1-6H3,(H2,30,37)(H,32,38);6-7,9,11,14,23H,5,8,10H2,1-4H3,(H2,21,26)/t18-,23+;11-,14+/m00/s1.
What are the key properties of tert-butyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-ethylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[[3-carbamoyl-6-[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-ethylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[[3-carbamoyl-6-[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate has a molecular weight of 1002.03 g/mol, XLogP of 7.08, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-4-ethylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[[3-carbamoyl-6-[6-[(2-methylpropanoylamino)methyl]-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 158271743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).