trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid

C26H25FN6O2 — CID 156596029

IUPACtrans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(-c2nnn(C)n2)cc(C)c1-c1ccc(F)c(CNc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)c1
InChIInChI=1S/C26H25FN6O2/c1-14-8-17(25-30-32-33(3)31-25)9-15(2)24(14)16-4-6-22(27)18(10-16)12-28-19-5-7-23(29-13-19)20-11-21(20)26(34)35/h4-10,13,20-21,28H,11-12H2,1-3H3,(H,34,35)/t20-,21-/m0/s1
InChIKeyMDENZLAMCNDDDK-SFTDATJTSA-N
MW472.52 g/mol
LogP4.50
Rot. Bonds7

About trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 156596029) has the molecular formula C26H25FN6O2 and a molecular weight of 472.52 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
PubChem CID156596029
Molecular FormulaC26H25FN6O2
Molecular Weight472.52 g/mol
Exact Mass472.20
IUPAC Nametrans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(-c2nnn(C)n2)cc(C)c1-c1ccc(F)c(CNc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)c1
InChIInChI=1S/C26H25FN6O2/c1-14-8-17(25-30-32-33(3)31-25)9-15(2)24(14)16-4-6-22(27)18(10-16)12-28-19-5-7-23(29-13-19)20-11-21(20)26(34)35/h4-10,13,20-21,28H,11-12H2,1-3H3,(H,34,35)/t20-,21-/m0/s1
InChIKeyMDENZLAMCNDDDK-SFTDATJTSA-N
XLogP4.50
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (CID 156596029) is trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is Cc1cc(-c2nnn(C)n2)cc(C)c1-c1ccc(F)c(CNc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)c1.
What is the InChIKey of trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The InChIKey is MDENZLAMCNDDDK-SFTDATJTSA-N. The full InChI is InChI=1S/C26H25FN6O2/c1-14-8-17(25-30-32-33(3)31-25)9-15(2)24(14)16-4-6-22(27)18(10-16)12-28-19-5-7-23(29-13-19)20-11-21(20)26(34)35/h4-10,13,20-21,28H,11-12H2,1-3H3,(H,34,35)/t20-,21-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 472.52 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 156596029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).