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

C29H27FN4O3 — CID 156596035

IUPACtrans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(1-methyl-6-oxopyrimidin-4-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(-c2cc(=O)n(C)cn2)cc(C)c1-c1ccc(F)c(CNc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)c1
InChIInChI=1S/C29H27FN4O3/c1-16-8-19(26-12-27(35)34(3)15-33-26)9-17(2)28(16)18-4-6-24(30)20(10-18)13-31-21-5-7-25(32-14-21)22-11-23(22)29(36)37/h4-10,12,14-15,22-23,31H,11,13H2,1-3H3,(H,36,37)/t22-,23-/m0/s1
InChIKeyQYGDRCZGEMFGIN-GOTSBHOMSA-N
MW498.56 g/mol
LogP5.07
Rot. Bonds7

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

trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(1-methyl-6-oxopyrimidin-4-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 156596035) has the molecular formula C29H27FN4O3 and a molecular weight of 498.56 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(1-methyl-6-oxopyrimidin-4-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(1-methyl-6-oxopyrimidin-4-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
PubChem CID156596035
Molecular FormulaC29H27FN4O3
Molecular Weight498.56 g/mol
Exact Mass498.21
IUPAC Nametrans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(1-methyl-6-oxopyrimidin-4-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(-c2cc(=O)n(C)cn2)cc(C)c1-c1ccc(F)c(CNc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)c1
InChIInChI=1S/C29H27FN4O3/c1-16-8-19(26-12-27(35)34(3)15-33-26)9-17(2)28(16)18-4-6-24(30)20(10-18)13-31-21-5-7-25(32-14-21)22-11-23(22)29(36)37/h4-10,12,14-15,22-23,31H,11,13H2,1-3H3,(H,36,37)/t22-,23-/m0/s1
InChIKeyQYGDRCZGEMFGIN-GOTSBHOMSA-N
XLogP5.07
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(1-methyl-6-oxopyrimidin-4-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(1-methyl-6-oxopyrimidin-4-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-(1-methyl-6-oxopyrimidin-4-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (CID 156596035) is trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(1-methyl-6-oxopyrimidin-4-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-(1-methyl-6-oxopyrimidin-4-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-(1-methyl-6-oxopyrimidin-4-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is Cc1cc(-c2cc(=O)n(C)cn2)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-(1-methyl-6-oxopyrimidin-4-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The InChIKey is QYGDRCZGEMFGIN-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H27FN4O3/c1-16-8-19(26-12-27(35)34(3)15-33-26)9-17(2)28(16)18-4-6-24(30)20(10-18)13-31-21-5-7-25(32-14-21)22-11-23(22)29(36)37/h4-10,12,14-15,22-23,31H,11,13H2,1-3H3,(H,36,37)/t22-,23-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(1-methyl-6-oxopyrimidin-4-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(1-methyl-6-oxopyrimidin-4-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 498.56 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(1-methyl-6-oxopyrimidin-4-yl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 156596035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).