trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid

C28H27FN4O2 — CID 156596072

IUPACtrans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(-c2ccnn2C)cc(C)c1-c1ccc(F)c(CNc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)c1
InChIInChI=1S/C28H27FN4O2/c1-16-10-19(26-8-9-32-33(26)3)11-17(2)27(16)18-4-6-24(29)20(12-18)14-30-21-5-7-25(31-15-21)22-13-23(22)28(34)35/h4-12,15,22-23,30H,13-14H2,1-3H3,(H,34,35)/t22-,23-/m0/s1
InChIKeyCHTFWJTVRBSQLW-GOTSBHOMSA-N
MW470.55 g/mol
LogP5.71
Rot. Bonds7

About trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 156596072) has the molecular formula C28H27FN4O2 and a molecular weight of 470.55 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(2-methylpyrazol-3-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-methylpyrazol-3-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
PubChem CID156596072
Molecular FormulaC28H27FN4O2
Molecular Weight470.55 g/mol
Exact Mass470.21
IUPAC Nametrans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(-c2ccnn2C)cc(C)c1-c1ccc(F)c(CNc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)c1
InChIInChI=1S/C28H27FN4O2/c1-16-10-19(26-8-9-32-33(26)3)11-17(2)27(16)18-4-6-24(29)20(12-18)14-30-21-5-7-25(31-15-21)22-13-23(22)28(34)35/h4-12,15,22-23,30H,13-14H2,1-3H3,(H,34,35)/t22-,23-/m0/s1
InChIKeyCHTFWJTVRBSQLW-GOTSBHOMSA-N
XLogP5.71
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(2-methylpyrazol-3-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-methylpyrazol-3-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (CID 156596072) is trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(2-methylpyrazol-3-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-methylpyrazol-3-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-methylpyrazol-3-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is Cc1cc(-c2ccnn2C)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-methylpyrazol-3-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The InChIKey is CHTFWJTVRBSQLW-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H27FN4O2/c1-16-10-19(26-8-9-32-33(26)3)11-17(2)27(16)18-4-6-24(29)20(12-18)14-30-21-5-7-25(31-15-21)22-13-23(22)28(34)35/h4-12,15,22-23,30H,13-14H2,1-3H3,(H,34,35)/t22-,23-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 470.55 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 156596072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).