4-cyano-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-methylpyrrole-2-carboxamide

C16H17FN6O — CID 128965001

IUPAC4-cyano-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(C#N)cc1C(=O)NC[C@@H]1C[C@H](F)CN1c1cccnn1
InChIInChI=1S/C16H17FN6O/c1-22-9-11(7-18)5-14(22)16(24)19-8-13-6-12(17)10-23(13)15-3-2-4-20-21-15/h2-5,9,12-13H,6,8,10H2,1H3,(H,19,24)/t12-,13-/m0/s1
InChIKeyOTGKOJUKOSHZEY-STQMWFEESA-N
MW328.35 g/mol
LogP1.03
Rot. Bonds4

About 4-cyano-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-methylpyrrole-2-carboxamide

4-cyano-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-methylpyrrole-2-carboxamide (PubChem CID 128965001) has the molecular formula C16H17FN6O and a molecular weight of 328.35 g/mol. Its IUPAC name is 4-cyano-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-methylpyrrole-2-carboxamide
PubChem CID128965001
Molecular FormulaC16H17FN6O
Molecular Weight328.35 g/mol
Exact Mass328.14
IUPAC Name4-cyano-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(C#N)cc1C(=O)NC[C@@H]1C[C@H](F)CN1c1cccnn1
InChIInChI=1S/C16H17FN6O/c1-22-9-11(7-18)5-14(22)16(24)19-8-13-6-12(17)10-23(13)15-3-2-4-20-21-15/h2-5,9,12-13H,6,8,10H2,1H3,(H,19,24)/t12-,13-/m0/s1
InChIKeyOTGKOJUKOSHZEY-STQMWFEESA-N
XLogP1.03
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-cyano-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-methylpyrrole-2-carboxamide with MolForge

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Related Compounds

2-[5-methyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049104
2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile
CID 137049374
2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile
CID 137049416
2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pent-4-enenitrile
CID 137049530
2-[4-fluoro-1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile
CID 137049577
1-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pyrrole-3-carbonitrile
CID 137049651
4-fluoro-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile
CID 137049706
2-[5-methyl-4-[4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049713
1-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pyrrole-2-carbonitrile
CID 137049857
N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N,2-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 146637376
4-ethyl-1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile
CID 137049026
4-ethyl-1-[1-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile
CID 137049296

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-cyano-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-methylpyrrole-2-carboxamide (CID 128965001) is 4-cyano-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-methylpyrrole-2-carboxamide is Cn1cc(C#N)cc1C(=O)NC[C@@H]1C[C@H](F)CN1c1cccnn1.
What is the InChIKey of 4-cyano-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is OTGKOJUKOSHZEY-STQMWFEESA-N. The full InChI is InChI=1S/C16H17FN6O/c1-22-9-11(7-18)5-14(22)16(24)19-8-13-6-12(17)10-23(13)15-3-2-4-20-21-15/h2-5,9,12-13H,6,8,10H2,1H3,(H,19,24)/t12-,13-/m0/s1.
What are the key properties of 4-cyano-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-methylpyrrole-2-carboxamide?
4-cyano-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 328.35 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 128965001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).