N-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-fluoro-N-(2-methoxy-4-pyridinyl)benzamide

C24H27FN6O3 — CID 123944671

IUPACN-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-fluoro-N-(2-methoxy-4-pyridinyl)benzamide
SMILESCOc1cc(N(C(=O)c2cccc(F)c2)N2CCN(C(=O)Cn3nc(C)cc3C)CC2)ccn1
InChIInChI=1S/C24H27FN6O3/c1-17-13-18(2)30(27-17)16-23(32)28-9-11-29(12-10-28)31(21-7-8-26-22(15-21)34-3)24(33)19-5-4-6-20(25)14-19/h4-8,13-15H,9-12,16H2,1-3H3
InChIKeyOQFLHIXLMBNVQX-UHFFFAOYSA-N
MW466.52 g/mol
LogP2.45
Rot. Bonds6

About N-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-fluoro-N-(2-methoxy-4-pyridinyl)benzamide

N-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-fluoro-N-(2-methoxy-4-pyridinyl)benzamide (PubChem CID 123944671) has the molecular formula C24H27FN6O3 and a molecular weight of 466.52 g/mol. Its IUPAC name is N-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-fluoro-N-(2-methoxy-4-pyridinyl)benzamide.

Molecular Properties

Compound NameN-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-fluoro-N-(2-methoxy-4-pyridinyl)benzamide
PubChem CID123944671
Molecular FormulaC24H27FN6O3
Molecular Weight466.52 g/mol
Exact Mass466.21
IUPAC NameN-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-fluoro-N-(2-methoxy-4-pyridinyl)benzamide
SMILESCOc1cc(N(C(=O)c2cccc(F)c2)N2CCN(C(=O)Cn3nc(C)cc3C)CC2)ccn1
InChIInChI=1S/C24H27FN6O3/c1-17-13-18(2)30(27-17)16-23(32)28-9-11-29(12-10-28)31(21-7-8-26-22(15-21)34-3)24(33)19-5-4-6-20(25)14-19/h4-8,13-15H,9-12,16H2,1-3H3
InChIKeyOQFLHIXLMBNVQX-UHFFFAOYSA-N
XLogP2.45
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-fluoro-N-(2-methoxy-4-pyridinyl)benzamide?
The IUPAC name of N-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-fluoro-N-(2-methoxy-4-pyridinyl)benzamide (CID 123944671) is N-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-fluoro-N-(2-methoxy-4-pyridinyl)benzamide.
What is the SMILES notation for N-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-fluoro-N-(2-methoxy-4-pyridinyl)benzamide?
The canonical SMILES for N-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-fluoro-N-(2-methoxy-4-pyridinyl)benzamide is COc1cc(N(C(=O)c2cccc(F)c2)N2CCN(C(=O)Cn3nc(C)cc3C)CC2)ccn1.
What is the InChIKey of N-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-fluoro-N-(2-methoxy-4-pyridinyl)benzamide?
The InChIKey is OQFLHIXLMBNVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O3/c1-17-13-18(2)30(27-17)16-23(32)28-9-11-29(12-10-28)31(21-7-8-26-22(15-21)34-3)24(33)19-5-4-6-20(25)14-19/h4-8,13-15H,9-12,16H2,1-3H3.
What are the key properties of N-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-fluoro-N-(2-methoxy-4-pyridinyl)benzamide?
N-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-fluoro-N-(2-methoxy-4-pyridinyl)benzamide has a molecular weight of 466.52 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-fluoro-N-(2-methoxy-4-pyridinyl)benzamide is sourced from PubChem (CID 123944671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).