methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]imidazol-4-yl]phenyl]carbamate

C28H24ClFN8O2 — CID 165377001

IUPACmethyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]imidazol-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cn(C(CC3CC3)c3ccc(-c4c(-n5cnnn5)ccc(Cl)c4F)cn3)cn2)cc1
InChIInChI=1S/C28H24ClFN8O2/c1-40-28(39)34-20-7-4-18(5-8-20)23-14-37(15-32-23)25(12-17-2-3-17)22-10-6-19(13-31-22)26-24(38-16-33-35-36-38)11-9-21(29)27(26)30/h4-11,13-17,25H,2-3,12H2,1H3,(H,34,39)
InChIKeyKDJMZMAXRVBFMV-UHFFFAOYSA-N
MW559.01 g/mol
LogP5.95
Rot. Bonds8

About methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]imidazol-4-yl]phenyl]carbamate

methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]imidazol-4-yl]phenyl]carbamate (PubChem CID 165377001) has the molecular formula C28H24ClFN8O2 and a molecular weight of 559.01 g/mol. Its IUPAC name is methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]imidazol-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]imidazol-4-yl]phenyl]carbamate
PubChem CID165377001
Molecular FormulaC28H24ClFN8O2
Molecular Weight559.01 g/mol
Exact Mass558.17
IUPAC Namemethyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]imidazol-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cn(C(CC3CC3)c3ccc(-c4c(-n5cnnn5)ccc(Cl)c4F)cn3)cn2)cc1
InChIInChI=1S/C28H24ClFN8O2/c1-40-28(39)34-20-7-4-18(5-8-20)23-14-37(15-32-23)25(12-17-2-3-17)22-10-6-19(13-31-22)26-24(38-16-33-35-36-38)11-9-21(29)27(26)30/h4-11,13-17,25H,2-3,12H2,1H3,(H,34,39)
InChIKeyKDJMZMAXRVBFMV-UHFFFAOYSA-N
XLogP5.95
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.01
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]imidazol-4-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]imidazol-4-yl]phenyl]carbamate (CID 165377001) is methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]imidazol-4-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]imidazol-4-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]imidazol-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cn(C(CC3CC3)c3ccc(-c4c(-n5cnnn5)ccc(Cl)c4F)cn3)cn2)cc1.
What is the InChIKey of methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]imidazol-4-yl]phenyl]carbamate?
The InChIKey is KDJMZMAXRVBFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN8O2/c1-40-28(39)34-20-7-4-18(5-8-20)23-14-37(15-32-23)25(12-17-2-3-17)22-10-6-19(13-31-22)26-24(38-16-33-35-36-38)11-9-21(29)27(26)30/h4-11,13-17,25H,2-3,12H2,1H3,(H,34,39).
What are the key properties of methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]imidazol-4-yl]phenyl]carbamate?
methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]imidazol-4-yl]phenyl]carbamate has a molecular weight of 559.01 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-cyclopropylethyl]imidazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 165377001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).