3-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-2-fluoro-6-methoxypyridine

C26H21ClF2N8O — CID 170421147

IUPAC3-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-2-fluoro-6-methoxypyridine
SMILESCOc1ccc(-c2cnn(C(CC3CC3)c3ccc(-c4c(-n5cnnn5)ccc(Cl)c4F)cn3)c2)c(F)n1
InChIInChI=1S/C26H21ClF2N8O/c1-38-23-9-5-18(26(29)33-23)17-12-32-36(13-17)22(10-15-2-3-15)20-7-4-16(11-30-20)24-21(37-14-31-34-35-37)8-6-19(27)25(24)28/h4-9,11-15,22H,2-3,10H2,1H3
InChIKeyPMBFSKGJROFLQU-UHFFFAOYSA-N
MW534.96 g/mol
LogP5.31
Rot. Bonds8

About 3-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-2-fluoro-6-methoxypyridine

3-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-2-fluoro-6-methoxypyridine (PubChem CID 170421147) has the molecular formula C26H21ClF2N8O and a molecular weight of 534.96 g/mol. Its IUPAC name is 3-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-2-fluoro-6-methoxypyridine.

Molecular Properties

Compound Name3-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-2-fluoro-6-methoxypyridine
PubChem CID170421147
Molecular FormulaC26H21ClF2N8O
Molecular Weight534.96 g/mol
Exact Mass534.15
IUPAC Name3-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-2-fluoro-6-methoxypyridine
SMILESCOc1ccc(-c2cnn(C(CC3CC3)c3ccc(-c4c(-n5cnnn5)ccc(Cl)c4F)cn3)c2)c(F)n1
InChIInChI=1S/C26H21ClF2N8O/c1-38-23-9-5-18(26(29)33-23)17-12-32-36(13-17)22(10-15-2-3-15)20-7-4-16(11-30-20)24-21(37-14-31-34-35-37)8-6-19(27)25(24)28/h4-9,11-15,22H,2-3,10H2,1H3
InChIKeyPMBFSKGJROFLQU-UHFFFAOYSA-N
XLogP5.31
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.96
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-2-fluoro-6-methoxypyridine?
The IUPAC name of 3-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-2-fluoro-6-methoxypyridine (CID 170421147) is 3-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-2-fluoro-6-methoxypyridine.
What is the SMILES notation for 3-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-2-fluoro-6-methoxypyridine?
The canonical SMILES for 3-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-2-fluoro-6-methoxypyridine is COc1ccc(-c2cnn(C(CC3CC3)c3ccc(-c4c(-n5cnnn5)ccc(Cl)c4F)cn3)c2)c(F)n1.
What is the InChIKey of 3-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-2-fluoro-6-methoxypyridine?
The InChIKey is PMBFSKGJROFLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF2N8O/c1-38-23-9-5-18(26(29)33-23)17-12-32-36(13-17)22(10-15-2-3-15)20-7-4-16(11-30-20)24-21(37-14-31-34-35-37)8-6-19(27)25(24)28/h4-9,11-15,22H,2-3,10H2,1H3.
What are the key properties of 3-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-2-fluoro-6-methoxypyridine?
3-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-2-fluoro-6-methoxypyridine has a molecular weight of 534.96 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]pyrazol-4-yl]-2-fluoro-6-methoxypyridine is sourced from PubChem (CID 170421147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).