N-[(3R)-1-cyanopyrrolidin-3-yl]-2,6-difluoro-4-(1-methylpyrazol-4-yl)benzamide

C16H15F2N5O — CID 122590868

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-2,6-difluoro-4-(1-methylpyrazol-4-yl)benzamide
SMILESCn1cc(-c2cc(F)c(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)cn1
InChIInChI=1S/C16H15F2N5O/c1-22-7-11(6-20-22)10-4-13(17)15(14(18)5-10)16(24)21-12-2-3-23(8-12)9-19/h4-7,12H,2-3,8H2,1H3,(H,21,24)/t12-/m1/s1
InChIKeyXGIWRPWCYIUSKL-GFCCVEGCSA-N
MW331.33 g/mol
LogP1.65
Rot. Bonds3

About N-[(3R)-1-cyanopyrrolidin-3-yl]-2,6-difluoro-4-(1-methylpyrazol-4-yl)benzamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-2,6-difluoro-4-(1-methylpyrazol-4-yl)benzamide (PubChem CID 122590868) has the molecular formula C16H15F2N5O and a molecular weight of 331.33 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-2,6-difluoro-4-(1-methylpyrazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-2,6-difluoro-4-(1-methylpyrazol-4-yl)benzamide
PubChem CID122590868
Molecular FormulaC16H15F2N5O
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-2,6-difluoro-4-(1-methylpyrazol-4-yl)benzamide
SMILESCn1cc(-c2cc(F)c(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)cn1
InChIInChI=1S/C16H15F2N5O/c1-22-7-11(6-20-22)10-4-13(17)15(14(18)5-10)16(24)21-12-2-3-23(8-12)9-19/h4-7,12H,2-3,8H2,1H3,(H,21,24)/t12-/m1/s1
InChIKeyXGIWRPWCYIUSKL-GFCCVEGCSA-N
XLogP1.65
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-2,6-difluoro-4-(1-methylpyrazol-4-yl)benzamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-2,6-difluoro-4-(1-methylpyrazol-4-yl)benzamide (CID 122590868) is N-[(3R)-1-cyanopyrrolidin-3-yl]-2,6-difluoro-4-(1-methylpyrazol-4-yl)benzamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-2,6-difluoro-4-(1-methylpyrazol-4-yl)benzamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-2,6-difluoro-4-(1-methylpyrazol-4-yl)benzamide is Cn1cc(-c2cc(F)c(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)cn1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-2,6-difluoro-4-(1-methylpyrazol-4-yl)benzamide?
The InChIKey is XGIWRPWCYIUSKL-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H15F2N5O/c1-22-7-11(6-20-22)10-4-13(17)15(14(18)5-10)16(24)21-12-2-3-23(8-12)9-19/h4-7,12H,2-3,8H2,1H3,(H,21,24)/t12-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-2,6-difluoro-4-(1-methylpyrazol-4-yl)benzamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-2,6-difluoro-4-(1-methylpyrazol-4-yl)benzamide has a molecular weight of 331.33 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-2,6-difluoro-4-(1-methylpyrazol-4-yl)benzamide is sourced from PubChem (CID 122590868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).