N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide

C17H18FN5O2 — CID 122590891

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide
SMILESCOc1c(-c2cnn(C)c2)ccc(C(=O)N[C@@H]2CCN(C#N)C2)c1F
InChIInChI=1S/C17H18FN5O2/c1-22-8-11(7-20-22)13-3-4-14(15(18)16(13)25-2)17(24)21-12-5-6-23(9-12)10-19/h3-4,7-8,12H,5-6,9H2,1-2H3,(H,21,24)/t12-/m1/s1
InChIKeyWVBYVBJYEZVBGY-GFCCVEGCSA-N
MW343.36 g/mol
LogP1.52
Rot. Bonds4

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

N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide (PubChem CID 122590891) has the molecular formula C17H18FN5O2 and a molecular weight of 343.36 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide
PubChem CID122590891
Molecular FormulaC17H18FN5O2
Molecular Weight343.36 g/mol
Exact Mass343.14
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide
SMILESCOc1c(-c2cnn(C)c2)ccc(C(=O)N[C@@H]2CCN(C#N)C2)c1F
InChIInChI=1S/C17H18FN5O2/c1-22-8-11(7-20-22)13-3-4-14(15(18)16(13)25-2)17(24)21-12-5-6-23(9-12)10-19/h3-4,7-8,12H,5-6,9H2,1-2H3,(H,21,24)/t12-/m1/s1
InChIKeyWVBYVBJYEZVBGY-GFCCVEGCSA-N
XLogP1.52
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 51.52
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-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide (CID 122590891) is N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide is COc1c(-c2cnn(C)c2)ccc(C(=O)N[C@@H]2CCN(C#N)C2)c1F.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide?
The InChIKey is WVBYVBJYEZVBGY-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18FN5O2/c1-22-8-11(7-20-22)13-3-4-14(15(18)16(13)25-2)17(24)21-12-5-6-23(9-12)10-19/h3-4,7-8,12H,5-6,9H2,1-2H3,(H,21,24)/t12-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide has a molecular weight of 343.36 g/mol, XLogP of 1.52, 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-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide is sourced from PubChem (CID 122590891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).