N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(pyrimidin-2-ylamino)benzamide

C16H15FN6O — CID 122590464

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(pyrimidin-2-ylamino)benzamide
SMILESN#CN1CC[C@@H](NC(=O)c2ccc(Nc3ncccn3)cc2F)C1
InChIInChI=1S/C16H15FN6O/c17-14-8-11(22-16-19-5-1-6-20-16)2-3-13(14)15(24)21-12-4-7-23(9-12)10-18/h1-3,5-6,8,12H,4,7,9H2,(H,21,24)(H,19,20,22)/t12-/m1/s1
InChIKeyPURMXILRTAGUHU-GFCCVEGCSA-N
MW326.33 g/mol
LogP1.64
Rot. Bonds4

About N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(pyrimidin-2-ylamino)benzamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(pyrimidin-2-ylamino)benzamide (PubChem CID 122590464) has the molecular formula C16H15FN6O and a molecular weight of 326.33 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(pyrimidin-2-ylamino)benzamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(pyrimidin-2-ylamino)benzamide
PubChem CID122590464
Molecular FormulaC16H15FN6O
Molecular Weight326.33 g/mol
Exact Mass326.13
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(pyrimidin-2-ylamino)benzamide
SMILESN#CN1CC[C@@H](NC(=O)c2ccc(Nc3ncccn3)cc2F)C1
InChIInChI=1S/C16H15FN6O/c17-14-8-11(22-16-19-5-1-6-20-16)2-3-13(14)15(24)21-12-4-7-23(9-12)10-18/h1-3,5-6,8,12H,4,7,9H2,(H,21,24)(H,19,20,22)/t12-/m1/s1
InChIKeyPURMXILRTAGUHU-GFCCVEGCSA-N
XLogP1.64
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-pyrrolidin-1-ylbenzamide
CID 122590391
N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(2-methylpyrimidin-4-yl)benzamide
CID 122590548
N-(1-cyanopyrrolidin-3-yl)-2-fluoro-4-(5-fluoro-2-methylpyrimidin-4-yl)benzamide
CID 122590417
N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(1-methylindazol-5-yl)benzamide
CID 122590619
N-[(3R)-1-cyanopyrrolidin-3-yl]-4-pyridin-2-ylpyridine-2-carboxamide
CID 122590587
N-(1-cyanopyrrolidin-3-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyridine-4-carboxamide
CID 134363537
N-(1-cyanopyrrolidin-3-yl)-5-phenylpyrimidine-2-carboxamide
CID 122590469
N-(1-cyanopyrrolidin-3-yl)-4-[3-(trifluoromethoxy)phenyl]pyridine-2-carboxamide
CID 168909159
N-(1-cyanopyrrolidin-3-yl)-3-pyridin-3-yl-1H-pyrazole-5-carboxamide
CID 122590667
N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide
CID 122590891
N-(1-cyanopyrrolidin-3-yl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 122590866
N-(1-cyclopropylpiperidin-4-yl)-3-fluoropyridine-4-carboxamide
CID 115646277

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(pyrimidin-2-ylamino)benzamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(pyrimidin-2-ylamino)benzamide (CID 122590464) is N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(pyrimidin-2-ylamino)benzamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(pyrimidin-2-ylamino)benzamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(pyrimidin-2-ylamino)benzamide is N#CN1CC[C@@H](NC(=O)c2ccc(Nc3ncccn3)cc2F)C1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(pyrimidin-2-ylamino)benzamide?
The InChIKey is PURMXILRTAGUHU-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H15FN6O/c17-14-8-11(22-16-19-5-1-6-20-16)2-3-13(14)15(24)21-12-4-7-23(9-12)10-18/h1-3,5-6,8,12H,4,7,9H2,(H,21,24)(H,19,20,22)/t12-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(pyrimidin-2-ylamino)benzamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(pyrimidin-2-ylamino)benzamide has a molecular weight of 326.33 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(pyrimidin-2-ylamino)benzamide is sourced from PubChem (CID 122590464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).