2-[[(3R)-1-[7-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]pyrrolo[1,2-b]pyridazin-2-yl]piperidin-3-yl]amino]-2,2-difluoroacetic acid

C20H21F4N7O3 — CID 134276563

IUPAC2-[[(3R)-1-[7-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]pyrrolo[1,2-b]pyridazin-2-yl]piperidin-3-yl]amino]-2,2-difluoroacetic acid
SMILESCn1cc(NC(=O)c2ccc3ccc(N4CCC[C@@H](NC(F)(F)C(=O)O)C4)nn23)c(C(F)F)n1
InChIInChI=1S/C20H21F4N7O3/c1-29-10-13(16(28-29)17(21)22)25-18(32)14-6-4-12-5-7-15(27-31(12)14)30-8-2-3-11(9-30)26-20(23,24)19(33)34/h4-7,10-11,17,26H,2-3,8-9H2,1H3,(H,25,32)(H,33,34)/t11-/m1/s1
InChIKeyNBAIZWSXBYNEKD-LLVKDONJSA-N
MW483.43 g/mol
LogP2.49
Rot. Bonds7

About 2-[[(3R)-1-[7-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]pyrrolo[1,2-b]pyridazin-2-yl]piperidin-3-yl]amino]-2,2-difluoroacetic acid

2-[[(3R)-1-[7-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]pyrrolo[1,2-b]pyridazin-2-yl]piperidin-3-yl]amino]-2,2-difluoroacetic acid (PubChem CID 134276563) has the molecular formula C20H21F4N7O3 and a molecular weight of 483.43 g/mol. Its IUPAC name is 2-[[(3R)-1-[7-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]pyrrolo[1,2-b]pyridazin-2-yl]piperidin-3-yl]amino]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[[(3R)-1-[7-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]pyrrolo[1,2-b]pyridazin-2-yl]piperidin-3-yl]amino]-2,2-difluoroacetic acid
PubChem CID134276563
Molecular FormulaC20H21F4N7O3
Molecular Weight483.43 g/mol
Exact Mass483.16
IUPAC Name2-[[(3R)-1-[7-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]pyrrolo[1,2-b]pyridazin-2-yl]piperidin-3-yl]amino]-2,2-difluoroacetic acid
SMILESCn1cc(NC(=O)c2ccc3ccc(N4CCC[C@@H](NC(F)(F)C(=O)O)C4)nn23)c(C(F)F)n1
InChIInChI=1S/C20H21F4N7O3/c1-29-10-13(16(28-29)17(21)22)25-18(32)14-6-4-12-5-7-15(27-31(12)14)30-8-2-3-11(9-30)26-20(23,24)19(33)34/h4-7,10-11,17,26H,2-3,8-9H2,1H3,(H,25,32)(H,33,34)/t11-/m1/s1
InChIKeyNBAIZWSXBYNEKD-LLVKDONJSA-N
XLogP2.49
TPSA116.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.43
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122515382
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122196066
2-(3,6-diazabicyclo[3.2.1]octan-3-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263736
N-(3-bromo-1-methylpyrazol-4-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262275
2-(1,4-diazepan-1-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262278
N-(3-cyano-1-methylpyrazol-4-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262217
2-[(3R)-3-aminopiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]thieno[2,3-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263375
N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R,5R)-5-fluoropiperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122515119
2-[[(1R,2S)-2-amino-5,5-difluorocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122196168
N-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]-2-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122515374
2-[(3R)-3-aminopiperidin-1-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]thieno[2,3-b]pyrazine-7-carboxamide
CID 122515289
N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122196171

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1-[7-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]pyrrolo[1,2-b]pyridazin-2-yl]piperidin-3-yl]amino]-2,2-difluoroacetic acid?
The IUPAC name of 2-[[(3R)-1-[7-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]pyrrolo[1,2-b]pyridazin-2-yl]piperidin-3-yl]amino]-2,2-difluoroacetic acid (CID 134276563) is 2-[[(3R)-1-[7-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]pyrrolo[1,2-b]pyridazin-2-yl]piperidin-3-yl]amino]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[[(3R)-1-[7-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]pyrrolo[1,2-b]pyridazin-2-yl]piperidin-3-yl]amino]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[[(3R)-1-[7-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]pyrrolo[1,2-b]pyridazin-2-yl]piperidin-3-yl]amino]-2,2-difluoroacetic acid is Cn1cc(NC(=O)c2ccc3ccc(N4CCC[C@@H](NC(F)(F)C(=O)O)C4)nn23)c(C(F)F)n1.
What is the InChIKey of 2-[[(3R)-1-[7-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]pyrrolo[1,2-b]pyridazin-2-yl]piperidin-3-yl]amino]-2,2-difluoroacetic acid?
The InChIKey is NBAIZWSXBYNEKD-LLVKDONJSA-N. The full InChI is InChI=1S/C20H21F4N7O3/c1-29-10-13(16(28-29)17(21)22)25-18(32)14-6-4-12-5-7-15(27-31(12)14)30-8-2-3-11(9-30)26-20(23,24)19(33)34/h4-7,10-11,17,26H,2-3,8-9H2,1H3,(H,25,32)(H,33,34)/t11-/m1/s1.
What are the key properties of 2-[[(3R)-1-[7-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]pyrrolo[1,2-b]pyridazin-2-yl]piperidin-3-yl]amino]-2,2-difluoroacetic acid?
2-[[(3R)-1-[7-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]pyrrolo[1,2-b]pyridazin-2-yl]piperidin-3-yl]amino]-2,2-difluoroacetic acid has a molecular weight of 483.43 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1-[7-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]carbamoyl]pyrrolo[1,2-b]pyridazin-2-yl]piperidin-3-yl]amino]-2,2-difluoroacetic acid is sourced from PubChem (CID 134276563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).