3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-2-fluoro-N-(6-methyl-3-pyridinyl)benzamide

C23H18ClFN6O2 — CID 118144051

IUPAC3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-2-fluoro-N-(6-methyl-3-pyridinyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2F)cn1
InChIInChI=1S/C23H18ClFN6O2/c1-14-9-10-15(11-26-14)28-22(32)17-5-4-8-20(21(17)25)31-13-16(12-27-31)29-23(33)30-19-7-3-2-6-18(19)24/h2-13H,1H3,(H,28,32)(H2,29,30,33)
InChIKeyGSDDEGTUTVNHGA-UHFFFAOYSA-N
MW464.89 g/mol
LogP5.26
Rot. Bonds5

About 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-2-fluoro-N-(6-methyl-3-pyridinyl)benzamide

3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-2-fluoro-N-(6-methyl-3-pyridinyl)benzamide (PubChem CID 118144051) has the molecular formula C23H18ClFN6O2 and a molecular weight of 464.89 g/mol. Its IUPAC name is 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-2-fluoro-N-(6-methyl-3-pyridinyl)benzamide.

Molecular Properties

Compound Name3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-2-fluoro-N-(6-methyl-3-pyridinyl)benzamide
PubChem CID118144051
Molecular FormulaC23H18ClFN6O2
Molecular Weight464.89 g/mol
Exact Mass464.12
IUPAC Name3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-2-fluoro-N-(6-methyl-3-pyridinyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2F)cn1
InChIInChI=1S/C23H18ClFN6O2/c1-14-9-10-15(11-26-14)28-22(32)17-5-4-8-20(21(17)25)31-13-16(12-27-31)29-23(33)30-19-7-3-2-6-18(19)24/h2-13H,1H3,(H,28,32)(H2,29,30,33)
InChIKeyGSDDEGTUTVNHGA-UHFFFAOYSA-N
XLogP5.26
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.89
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-2-fluoro-N-(6-methyl-3-pyridinyl)benzamide?
The IUPAC name of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-2-fluoro-N-(6-methyl-3-pyridinyl)benzamide (CID 118144051) is 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-2-fluoro-N-(6-methyl-3-pyridinyl)benzamide.
What is the SMILES notation for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-2-fluoro-N-(6-methyl-3-pyridinyl)benzamide?
The canonical SMILES for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-2-fluoro-N-(6-methyl-3-pyridinyl)benzamide is Cc1ccc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2F)cn1.
What is the InChIKey of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-2-fluoro-N-(6-methyl-3-pyridinyl)benzamide?
The InChIKey is GSDDEGTUTVNHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN6O2/c1-14-9-10-15(11-26-14)28-22(32)17-5-4-8-20(21(17)25)31-13-16(12-27-31)29-23(33)30-19-7-3-2-6-18(19)24/h2-13H,1H3,(H,28,32)(H2,29,30,33).
What are the key properties of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-2-fluoro-N-(6-methyl-3-pyridinyl)benzamide?
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-2-fluoro-N-(6-methyl-3-pyridinyl)benzamide has a molecular weight of 464.89 g/mol, XLogP of 5.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-2-fluoro-N-(6-methyl-3-pyridinyl)benzamide is sourced from PubChem (CID 118144051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).