N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(2-morpholin-4-yl-4-pyridinyl)benzamide

C21H22FN5O2 — CID 122590625

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(2-morpholin-4-yl-4-pyridinyl)benzamide
SMILESN#CN1CC[C@@H](NC(=O)c2ccc(-c3ccnc(N4CCOCC4)c3)cc2F)C1
InChIInChI=1S/C21H22FN5O2/c22-19-11-15(16-3-5-24-20(12-16)27-7-9-29-10-8-27)1-2-18(19)21(28)25-17-4-6-26(13-17)14-23/h1-3,5,11-12,17H,4,6-10,13H2,(H,25,28)/t17-/m1/s1
InChIKeySMUCDJLDBIDSJK-QGZVFWFLSA-N
MW395.44 g/mol
LogP2.01
Rot. Bonds4

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

N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(2-morpholin-4-yl-4-pyridinyl)benzamide (PubChem CID 122590625) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(2-morpholin-4-yl-4-pyridinyl)benzamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(2-morpholin-4-yl-4-pyridinyl)benzamide
PubChem CID122590625
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(2-morpholin-4-yl-4-pyridinyl)benzamide
SMILESN#CN1CC[C@@H](NC(=O)c2ccc(-c3ccnc(N4CCOCC4)c3)cc2F)C1
InChIInChI=1S/C21H22FN5O2/c22-19-11-15(16-3-5-24-20(12-16)27-7-9-29-10-8-27)1-2-18(19)21(28)25-17-4-6-26(13-17)14-23/h1-3,5,11-12,17H,4,6-10,13H2,(H,25,28)/t17-/m1/s1
InChIKeySMUCDJLDBIDSJK-QGZVFWFLSA-N
XLogP2.01
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(2-morpholin-4-yl-4-pyridinyl)benzamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(2-morpholin-4-yl-4-pyridinyl)benzamide (CID 122590625) is N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(2-morpholin-4-yl-4-pyridinyl)benzamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(2-morpholin-4-yl-4-pyridinyl)benzamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(2-morpholin-4-yl-4-pyridinyl)benzamide is N#CN1CC[C@@H](NC(=O)c2ccc(-c3ccnc(N4CCOCC4)c3)cc2F)C1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(2-morpholin-4-yl-4-pyridinyl)benzamide?
The InChIKey is SMUCDJLDBIDSJK-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22FN5O2/c22-19-11-15(16-3-5-24-20(12-16)27-7-9-29-10-8-27)1-2-18(19)21(28)25-17-4-6-26(13-17)14-23/h1-3,5,11-12,17H,4,6-10,13H2,(H,25,28)/t17-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(2-morpholin-4-yl-4-pyridinyl)benzamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-4-(2-morpholin-4-yl-4-pyridinyl)benzamide has a molecular weight of 395.44 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 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-(2-morpholin-4-yl-4-pyridinyl)benzamide is sourced from PubChem (CID 122590625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).