N-ethyl-5-fluoro-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-2-pyrimidin-2-ylbenzamide

C23H21F2N7O — CID 72700181

IUPACN-ethyl-5-fluoro-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-2-pyrimidin-2-ylbenzamide
SMILESCCN(C(=O)c1cc(F)ccc1-c1ncccn1)[C@@H](C)Cn1nnc(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H21F2N7O/c1-3-31(15(2)14-32-29-21(28-30-32)16-5-7-17(24)8-6-16)23(33)20-13-18(25)9-10-19(20)22-26-11-4-12-27-22/h4-13,15H,3,14H2,1-2H3/t15-/m0/s1
InChIKeyTYHOOCFBPYQMCS-HNNXBMFYSA-N
MW449.47 g/mol
LogP3.63
Rot. Bonds7

About N-ethyl-5-fluoro-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-2-pyrimidin-2-ylbenzamide

N-ethyl-5-fluoro-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-2-pyrimidin-2-ylbenzamide (PubChem CID 72700181) has the molecular formula C23H21F2N7O and a molecular weight of 449.47 g/mol. Its IUPAC name is N-ethyl-5-fluoro-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-2-pyrimidin-2-ylbenzamide.

Molecular Properties

Compound NameN-ethyl-5-fluoro-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-2-pyrimidin-2-ylbenzamide
PubChem CID72700181
Molecular FormulaC23H21F2N7O
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC NameN-ethyl-5-fluoro-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-2-pyrimidin-2-ylbenzamide
SMILESCCN(C(=O)c1cc(F)ccc1-c1ncccn1)[C@@H](C)Cn1nnc(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H21F2N7O/c1-3-31(15(2)14-32-29-21(28-30-32)16-5-7-17(24)8-6-16)23(33)20-13-18(25)9-10-19(20)22-26-11-4-12-27-22/h4-13,15H,3,14H2,1-2H3/t15-/m0/s1
InChIKeyTYHOOCFBPYQMCS-HNNXBMFYSA-N
XLogP3.63
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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Takeda103A
CID 11155477
3,5-bis(fluoranyl)-~{N}-oxidanyl-4-[(5-pyrimidin-2-yl-1,2,3,4-tetrazol-2-yl)methyl]benzamide
CID 155534057
2-[4-(2-Methylbenzoyl)-1-piperazinyl]pyrimidine
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Selective PI3Kdelta Inhibitor 1
CID 137661516
N-[(2,6-difluorophenyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 11524891
N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-5-methyl-2-pyrimidin-2-ylbenzamide
CID 57389723
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CID 67453148
N-ethyl-N-[(2S)-1-[5-(5-fluoro-2-pyridinyl)tetrazol-2-yl]propan-2-yl]-5-methyl-2-pyrimidin-2-ylbenzamide
CID 72699430
N-ethyl-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-5-methyl-2-pyrimidin-2-ylbenzamide
CID 72700180
N-ethyl-5-fluoro-N-[(2S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-2-pyrimidin-2-ylbenzamide
CID 72700265

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-fluoro-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-2-pyrimidin-2-ylbenzamide?
The IUPAC name of N-ethyl-5-fluoro-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-2-pyrimidin-2-ylbenzamide (CID 72700181) is N-ethyl-5-fluoro-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-2-pyrimidin-2-ylbenzamide.
What is the SMILES notation for N-ethyl-5-fluoro-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-2-pyrimidin-2-ylbenzamide?
The canonical SMILES for N-ethyl-5-fluoro-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-2-pyrimidin-2-ylbenzamide is CCN(C(=O)c1cc(F)ccc1-c1ncccn1)[C@@H](C)Cn1nnc(-c2ccc(F)cc2)n1.
What is the InChIKey of N-ethyl-5-fluoro-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-2-pyrimidin-2-ylbenzamide?
The InChIKey is TYHOOCFBPYQMCS-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H21F2N7O/c1-3-31(15(2)14-32-29-21(28-30-32)16-5-7-17(24)8-6-16)23(33)20-13-18(25)9-10-19(20)22-26-11-4-12-27-22/h4-13,15H,3,14H2,1-2H3/t15-/m0/s1.
What are the key properties of N-ethyl-5-fluoro-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-2-pyrimidin-2-ylbenzamide?
N-ethyl-5-fluoro-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-2-pyrimidin-2-ylbenzamide has a molecular weight of 449.47 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-fluoro-N-[(2S)-1-[5-(4-fluorophenyl)tetrazol-2-yl]propan-2-yl]-2-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 72700181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).