N-[(3R)-1-cyanopyrrolidin-3-yl]-4-[(4-cyclopropylpyrimidin-2-yl)amino]-2,3-difluorobenzamide

C19H18F2N6O — CID 122590410

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-4-[(4-cyclopropylpyrimidin-2-yl)amino]-2,3-difluorobenzamide
SMILESN#CN1CC[C@@H](NC(=O)c2ccc(Nc3nccc(C4CC4)n3)c(F)c2F)C1
InChIInChI=1S/C19H18F2N6O/c20-16-13(18(28)24-12-6-8-27(9-12)10-22)3-4-15(17(16)21)26-19-23-7-5-14(25-19)11-1-2-11/h3-5,7,11-12H,1-2,6,8-9H2,(H,24,28)(H,23,25,26)/t12-/m1/s1
InChIKeyXSXTXDWCAMVUOX-GFCCVEGCSA-N
MW384.39 g/mol
LogP2.66
Rot. Bonds5

About N-[(3R)-1-cyanopyrrolidin-3-yl]-4-[(4-cyclopropylpyrimidin-2-yl)amino]-2,3-difluorobenzamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-4-[(4-cyclopropylpyrimidin-2-yl)amino]-2,3-difluorobenzamide (PubChem CID 122590410) has the molecular formula C19H18F2N6O and a molecular weight of 384.39 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-4-[(4-cyclopropylpyrimidin-2-yl)amino]-2,3-difluorobenzamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-4-[(4-cyclopropylpyrimidin-2-yl)amino]-2,3-difluorobenzamide
PubChem CID122590410
Molecular FormulaC19H18F2N6O
Molecular Weight384.39 g/mol
Exact Mass384.15
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-4-[(4-cyclopropylpyrimidin-2-yl)amino]-2,3-difluorobenzamide
SMILESN#CN1CC[C@@H](NC(=O)c2ccc(Nc3nccc(C4CC4)n3)c(F)c2F)C1
InChIInChI=1S/C19H18F2N6O/c20-16-13(18(28)24-12-6-8-27(9-12)10-22)3-4-15(17(16)21)26-19-23-7-5-14(25-19)11-1-2-11/h3-5,7,11-12H,1-2,6,8-9H2,(H,24,28)(H,23,25,26)/t12-/m1/s1
InChIKeyXSXTXDWCAMVUOX-GFCCVEGCSA-N
XLogP2.66
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.66
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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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-[(4-cyclopropylpyrimidin-2-yl)amino]-2,3-difluorobenzamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-[(4-cyclopropylpyrimidin-2-yl)amino]-2,3-difluorobenzamide (CID 122590410) is N-[(3R)-1-cyanopyrrolidin-3-yl]-4-[(4-cyclopropylpyrimidin-2-yl)amino]-2,3-difluorobenzamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-4-[(4-cyclopropylpyrimidin-2-yl)amino]-2,3-difluorobenzamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-4-[(4-cyclopropylpyrimidin-2-yl)amino]-2,3-difluorobenzamide is N#CN1CC[C@@H](NC(=O)c2ccc(Nc3nccc(C4CC4)n3)c(F)c2F)C1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-[(4-cyclopropylpyrimidin-2-yl)amino]-2,3-difluorobenzamide?
The InChIKey is XSXTXDWCAMVUOX-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H18F2N6O/c20-16-13(18(28)24-12-6-8-27(9-12)10-22)3-4-15(17(16)21)26-19-23-7-5-14(25-19)11-1-2-11/h3-5,7,11-12H,1-2,6,8-9H2,(H,24,28)(H,23,25,26)/t12-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-4-[(4-cyclopropylpyrimidin-2-yl)amino]-2,3-difluorobenzamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-4-[(4-cyclopropylpyrimidin-2-yl)amino]-2,3-difluorobenzamide has a molecular weight of 384.39 g/mol, XLogP of 2.66, 5 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]-4-[(4-cyclopropylpyrimidin-2-yl)amino]-2,3-difluorobenzamide is sourced from PubChem (CID 122590410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).