trans-(1S,3S)-3-[[6-[3-[[4-(cyclopropylmethyl)-5-oxotetrazol-1-yl]methyl]-5-fluorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C23H26FN5O4S — CID 163298000

IUPACtrans-(1S,3S)-3-[[6-[3-[[4-(cyclopropylmethyl)-5-oxotetrazol-1-yl]methyl]-5-fluorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2sc(F)cc2Cn2nnn(CC3CC3)c2=O)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C23H26FN5O4S/c1-13-19(33-17-4-2-3-15(9-17)22(30)31)8-7-18(25-13)21-16(10-20(24)34-21)12-29-23(32)28(26-27-29)11-14-5-6-14/h7-8,10,14-15,17H,2-6,9,11-12H2,1H3,(H,30,31)/t15-,17-/m0/s1
InChIKeySGAYNFGZANJUNY-RDJZCZTQSA-N
MW487.56 g/mol
LogP3.49
Rot. Bonds8

About trans-(1S,3S)-3-[[6-[3-[[4-(cyclopropylmethyl)-5-oxotetrazol-1-yl]methyl]-5-fluorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[6-[3-[[4-(cyclopropylmethyl)-5-oxotetrazol-1-yl]methyl]-5-fluorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 163298000) has the molecular formula C23H26FN5O4S and a molecular weight of 487.56 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[3-[[4-(cyclopropylmethyl)-5-oxotetrazol-1-yl]methyl]-5-fluorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[6-[3-[[4-(cyclopropylmethyl)-5-oxotetrazol-1-yl]methyl]-5-fluorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID163298000
Molecular FormulaC23H26FN5O4S
Molecular Weight487.56 g/mol
Exact Mass487.17
IUPAC Nametrans-(1S,3S)-3-[[6-[3-[[4-(cyclopropylmethyl)-5-oxotetrazol-1-yl]methyl]-5-fluorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2sc(F)cc2Cn2nnn(CC3CC3)c2=O)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C23H26FN5O4S/c1-13-19(33-17-4-2-3-15(9-17)22(30)31)8-7-18(25-13)21-16(10-20(24)34-21)12-29-23(32)28(26-27-29)11-14-5-6-14/h7-8,10,14-15,17H,2-6,9,11-12H2,1H3,(H,30,31)/t15-,17-/m0/s1
InChIKeySGAYNFGZANJUNY-RDJZCZTQSA-N
XLogP3.49
TPSA112.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze trans-(1S,3S)-3-[[6-[3-[[4-(cyclopropylmethyl)-5-oxotetrazol-1-yl]methyl]-5-fluorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[3-[[4-(cyclopropylmethyl)-5-oxotetrazol-1-yl]methyl]-5-fluorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[6-[3-[[4-(cyclopropylmethyl)-5-oxotetrazol-1-yl]methyl]-5-fluorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 163298000) is trans-(1S,3S)-3-[[6-[3-[[4-(cyclopropylmethyl)-5-oxotetrazol-1-yl]methyl]-5-fluorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[6-[3-[[4-(cyclopropylmethyl)-5-oxotetrazol-1-yl]methyl]-5-fluorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[6-[3-[[4-(cyclopropylmethyl)-5-oxotetrazol-1-yl]methyl]-5-fluorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2sc(F)cc2Cn2nnn(CC3CC3)c2=O)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,3S)-3-[[6-[3-[[4-(cyclopropylmethyl)-5-oxotetrazol-1-yl]methyl]-5-fluorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is SGAYNFGZANJUNY-RDJZCZTQSA-N. The full InChI is InChI=1S/C23H26FN5O4S/c1-13-19(33-17-4-2-3-15(9-17)22(30)31)8-7-18(25-13)21-16(10-20(24)34-21)12-29-23(32)28(26-27-29)11-14-5-6-14/h7-8,10,14-15,17H,2-6,9,11-12H2,1H3,(H,30,31)/t15-,17-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[6-[3-[[4-(cyclopropylmethyl)-5-oxotetrazol-1-yl]methyl]-5-fluorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[6-[3-[[4-(cyclopropylmethyl)-5-oxotetrazol-1-yl]methyl]-5-fluorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 487.56 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[6-[3-[[4-(cyclopropylmethyl)-5-oxotetrazol-1-yl]methyl]-5-fluorothiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 163298000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).