N-[(3R,4S)-1-(4,4-difluorobutanoyl)-4-fluoropyrrolidin-3-yl]-2-(3-methylpyrazol-1-yl)benzamide

C19H21F3N4O2 — CID 167987770

IUPACN-[(3R,4S)-1-(4,4-difluorobutanoyl)-4-fluoropyrrolidin-3-yl]-2-(3-methylpyrazol-1-yl)benzamide
SMILESCc1ccn(-c2ccccc2C(=O)N[C@@H]2CN(C(=O)CCC(F)F)C[C@@H]2F)n1
InChIInChI=1S/C19H21F3N4O2/c1-12-8-9-26(24-12)16-5-3-2-4-13(16)19(28)23-15-11-25(10-14(15)20)18(27)7-6-17(21)22/h2-5,8-9,14-15,17H,6-7,10-11H2,1H3,(H,23,28)/t14-,15+/m0/s1
InChIKeyXKWZALXQFICTRC-LSDHHAIUSA-N
MW394.40 g/mol
LogP2.50
Rot. Bonds6

About N-[(3R,4S)-1-(4,4-difluorobutanoyl)-4-fluoropyrrolidin-3-yl]-2-(3-methylpyrazol-1-yl)benzamide

N-[(3R,4S)-1-(4,4-difluorobutanoyl)-4-fluoropyrrolidin-3-yl]-2-(3-methylpyrazol-1-yl)benzamide (PubChem CID 167987770) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is N-[(3R,4S)-1-(4,4-difluorobutanoyl)-4-fluoropyrrolidin-3-yl]-2-(3-methylpyrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-(4,4-difluorobutanoyl)-4-fluoropyrrolidin-3-yl]-2-(3-methylpyrazol-1-yl)benzamide
PubChem CID167987770
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC NameN-[(3R,4S)-1-(4,4-difluorobutanoyl)-4-fluoropyrrolidin-3-yl]-2-(3-methylpyrazol-1-yl)benzamide
SMILESCc1ccn(-c2ccccc2C(=O)N[C@@H]2CN(C(=O)CCC(F)F)C[C@@H]2F)n1
InChIInChI=1S/C19H21F3N4O2/c1-12-8-9-26(24-12)16-5-3-2-4-13(16)19(28)23-15-11-25(10-14(15)20)18(27)7-6-17(21)22/h2-5,8-9,14-15,17H,6-7,10-11H2,1H3,(H,23,28)/t14-,15+/m0/s1
InChIKeyXKWZALXQFICTRC-LSDHHAIUSA-N
XLogP2.50
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(4,4-difluorobutanoyl)-4-fluoropyrrolidin-3-yl]-2-(3-methylpyrazol-1-yl)benzamide?
The IUPAC name of N-[(3R,4S)-1-(4,4-difluorobutanoyl)-4-fluoropyrrolidin-3-yl]-2-(3-methylpyrazol-1-yl)benzamide (CID 167987770) is N-[(3R,4S)-1-(4,4-difluorobutanoyl)-4-fluoropyrrolidin-3-yl]-2-(3-methylpyrazol-1-yl)benzamide.
What is the SMILES notation for N-[(3R,4S)-1-(4,4-difluorobutanoyl)-4-fluoropyrrolidin-3-yl]-2-(3-methylpyrazol-1-yl)benzamide?
The canonical SMILES for N-[(3R,4S)-1-(4,4-difluorobutanoyl)-4-fluoropyrrolidin-3-yl]-2-(3-methylpyrazol-1-yl)benzamide is Cc1ccn(-c2ccccc2C(=O)N[C@@H]2CN(C(=O)CCC(F)F)C[C@@H]2F)n1.
What is the InChIKey of N-[(3R,4S)-1-(4,4-difluorobutanoyl)-4-fluoropyrrolidin-3-yl]-2-(3-methylpyrazol-1-yl)benzamide?
The InChIKey is XKWZALXQFICTRC-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-12-8-9-26(24-12)16-5-3-2-4-13(16)19(28)23-15-11-25(10-14(15)20)18(27)7-6-17(21)22/h2-5,8-9,14-15,17H,6-7,10-11H2,1H3,(H,23,28)/t14-,15+/m0/s1.
What are the key properties of N-[(3R,4S)-1-(4,4-difluorobutanoyl)-4-fluoropyrrolidin-3-yl]-2-(3-methylpyrazol-1-yl)benzamide?
N-[(3R,4S)-1-(4,4-difluorobutanoyl)-4-fluoropyrrolidin-3-yl]-2-(3-methylpyrazol-1-yl)benzamide has a molecular weight of 394.40 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-(4,4-difluorobutanoyl)-4-fluoropyrrolidin-3-yl]-2-(3-methylpyrazol-1-yl)benzamide is sourced from PubChem (CID 167987770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).