4-[[(3R,4R)-3-ethyl-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide

C25H35N7O3 — CID 91937367

IUPAC4-[[(3R,4R)-3-ethyl-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCC[C@@H]1CN(C(=O)[C@H](C)O)CC[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cnn(CC(C)C)c3)cc12
InChIInChI=1S/C25H35N7O3/c1-5-17-12-30(25(35)16(4)33)7-6-21(17)29-23-20(24(26)34)10-28-32-14-18(8-22(23)32)19-9-27-31(13-19)11-15(2)3/h8-10,13-17,21,29,33H,5-7,11-12H2,1-4H3,(H2,26,34)/t16-,17+,21+/m0/s1
InChIKeyVFWRNEZRIMLXRO-CSODHUTKSA-N
MW481.60 g/mol
LogP2.37
Rot. Bonds8

About 4-[[(3R,4R)-3-ethyl-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide

4-[[(3R,4R)-3-ethyl-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 91937367) has the molecular formula C25H35N7O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 4-[[(3R,4R)-3-ethyl-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[[(3R,4R)-3-ethyl-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID91937367
Molecular FormulaC25H35N7O3
Molecular Weight481.60 g/mol
Exact Mass481.28
IUPAC Name4-[[(3R,4R)-3-ethyl-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCC[C@@H]1CN(C(=O)[C@H](C)O)CC[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cnn(CC(C)C)c3)cc12
InChIInChI=1S/C25H35N7O3/c1-5-17-12-30(25(35)16(4)33)7-6-21(17)29-23-20(24(26)34)10-28-32-14-18(8-22(23)32)19-9-27-31(13-19)11-15(2)3/h8-10,13-17,21,29,33H,5-7,11-12H2,1-4H3,(H2,26,34)/t16-,17+,21+/m0/s1
InChIKeyVFWRNEZRIMLXRO-CSODHUTKSA-N
XLogP2.37
TPSA130.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[(3R,4R)-3-ethyl-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide with MolForge

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Related Compounds

Jak-IN-3
CID 68291755
1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958907
1-(4-benzoylpiperazin-1-yl)-2-(7-pyrazol-1-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 15958910
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958913
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(3-methylpyrazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958914
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
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-pyridin-3-ylpyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91755097
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(6-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 117769392
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(2-methyl-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 117809287
PF-06764427, >=98% (Hplc)
CID 124203829
N-[(3R,4S)-3-hydroxyoxan-4-yl]-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 127038324

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4R)-3-ethyl-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 4-[[(3R,4R)-3-ethyl-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 91937367) is 4-[[(3R,4R)-3-ethyl-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[[(3R,4R)-3-ethyl-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 4-[[(3R,4R)-3-ethyl-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide is CC[C@@H]1CN(C(=O)[C@H](C)O)CC[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cnn(CC(C)C)c3)cc12.
What is the InChIKey of 4-[[(3R,4R)-3-ethyl-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is VFWRNEZRIMLXRO-CSODHUTKSA-N. The full InChI is InChI=1S/C25H35N7O3/c1-5-17-12-30(25(35)16(4)33)7-6-21(17)29-23-20(24(26)34)10-28-32-14-18(8-22(23)32)19-9-27-31(13-19)11-15(2)3/h8-10,13-17,21,29,33H,5-7,11-12H2,1-4H3,(H2,26,34)/t16-,17+,21+/m0/s1.
What are the key properties of 4-[[(3R,4R)-3-ethyl-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
4-[[(3R,4R)-3-ethyl-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 481.60 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4R)-3-ethyl-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 91937367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).