[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(1-ethylpyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone

C31H28F2N10O2 — CID 156640392

IUPAC[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(1-ethylpyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone
SMILESCCn1cc(-c2ccc3oc(-c4ccnc(C(=O)N5CCN(C(c6ccccc6)c6nnn(C(F)F)n6)CC5)c4)nc3c2)cn1
InChIInChI=1S/C31H28F2N10O2/c1-2-42-19-23(18-35-42)21-8-9-26-24(16-21)36-29(45-26)22-10-11-34-25(17-22)30(44)41-14-12-40(13-15-41)27(20-6-4-3-5-7-20)28-37-39-43(38-28)31(32)33/h3-11,16-19,27,31H,2,12-15H2,1H3
InChIKeyXKKJYUDCZPYAAE-UHFFFAOYSA-N
MW610.63 g/mol
LogP4.70
Rot. Bonds8

About [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(1-ethylpyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone

[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(1-ethylpyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone (PubChem CID 156640392) has the molecular formula C31H28F2N10O2 and a molecular weight of 610.63 g/mol. Its IUPAC name is [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(1-ethylpyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(1-ethylpyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone
PubChem CID156640392
Molecular FormulaC31H28F2N10O2
Molecular Weight610.63 g/mol
Exact Mass610.24
IUPAC Name[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(1-ethylpyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone
SMILESCCn1cc(-c2ccc3oc(-c4ccnc(C(=O)N5CCN(C(c6ccccc6)c6nnn(C(F)F)n6)CC5)c4)nc3c2)cn1
InChIInChI=1S/C31H28F2N10O2/c1-2-42-19-23(18-35-42)21-8-9-26-24(16-21)36-29(45-26)22-10-11-34-25(17-22)30(44)41-14-12-40(13-15-41)27(20-6-4-3-5-7-20)28-37-39-43(38-28)31(32)33/h3-11,16-19,27,31H,2,12-15H2,1H3
InChIKeyXKKJYUDCZPYAAE-UHFFFAOYSA-N
XLogP4.70
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.63
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(1-ethylpyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone with MolForge

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Related Compounds

N-[2-(2-{4-[(R)-(2-methyl-2H-tetrazol-5-yl)(phenyl)methyl]piperazine-1-carbonyl}pyridin-4-yl)-1,3-benzoxazol-5-yl]acetamide
CID 135302421
N-[2-[2-[4-[(4-fluorophenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide
CID 156094047
N-[2-[2-[4-[(R)-(4-fluorophenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide
CID 156110777
[4-[4-[6-Amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-phenylmethanone;hydrochloride
CID 49798478
1-[4-[4-[6-Amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone;hydrochloride
CID 49798482
N-[2-[2-[4-[(2-methyltetrazol-5-yl)-phenyl-methyl]piperazine-1-carbonyl]-4-pyridyl]-1,3-benzoxazol-5-yl]acetamide
CID 139034594
N-[2-[2-[4-[(2-fluorophenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide
CID 156094050
N-[2-[2-[4-[(3-fluorophenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide
CID 156094716
N-[2-[2-[4-[(S)-(4-fluorophenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide
CID 156110780
N-[2-[2-[7-[(2-methyltetrazol-5-yl)-phenylmethyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide
CID 156110801
5-(2-((5-(5-(difluoromethyl)-1,3,4-oxadiazol-2-yl)pyridin-2-yl)methyl)-2H-tetrazol-5-yl)benzo[d]oxazol-2-amine
CID 162722213
3-(5-Phenyl-1,3-benzoxazol-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 72724699

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(1-ethylpyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?
The IUPAC name of [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(1-ethylpyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone (CID 156640392) is [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(1-ethylpyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone.
What is the SMILES notation for [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(1-ethylpyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?
The canonical SMILES for [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(1-ethylpyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone is CCn1cc(-c2ccc3oc(-c4ccnc(C(=O)N5CCN(C(c6ccccc6)c6nnn(C(F)F)n6)CC5)c4)nc3c2)cn1.
What is the InChIKey of [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(1-ethylpyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?
The InChIKey is XKKJYUDCZPYAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N10O2/c1-2-42-19-23(18-35-42)21-8-9-26-24(16-21)36-29(45-26)22-10-11-34-25(17-22)30(44)41-14-12-40(13-15-41)27(20-6-4-3-5-7-20)28-37-39-43(38-28)31(32)33/h3-11,16-19,27,31H,2,12-15H2,1H3.
What are the key properties of [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(1-ethylpyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?
[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(1-ethylpyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone has a molecular weight of 610.63 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(1-ethylpyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone is sourced from PubChem (CID 156640392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).