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

C30H28FN3O3 — CID 156596034

IUPACtrans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(-c2ccn(C)c(=O)c2)cc(C)c1-c1ccc(F)c(CNc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)c1
InChIInChI=1S/C30H28FN3O3/c1-17-10-21(19-8-9-34(3)28(35)13-19)11-18(2)29(17)20-4-6-26(31)22(12-20)15-32-23-5-7-27(33-16-23)24-14-25(24)30(36)37/h4-13,16,24-25,32H,14-15H2,1-3H3,(H,36,37)/t24-,25-/m0/s1
InChIKeyJCUVDSNJXKSQST-DQEYMECFSA-N
MW497.57 g/mol
LogP5.67
Rot. Bonds7

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

trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 156596034) has the molecular formula C30H28FN3O3 and a molecular weight of 497.57 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(1-methyl-2-oxo-4-pyridinyl)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-2-oxo-4-pyridinyl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
PubChem CID156596034
Molecular FormulaC30H28FN3O3
Molecular Weight497.57 g/mol
Exact Mass497.21
IUPAC Nametrans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(-c2ccn(C)c(=O)c2)cc(C)c1-c1ccc(F)c(CNc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)c1
InChIInChI=1S/C30H28FN3O3/c1-17-10-21(19-8-9-34(3)28(35)13-19)11-18(2)29(17)20-4-6-26(31)22(12-20)15-32-23-5-7-27(33-16-23)24-14-25(24)30(36)37/h4-13,16,24-25,32H,14-15H2,1-3H3,(H,36,37)/t24-,25-/m0/s1
InChIKeyJCUVDSNJXKSQST-DQEYMECFSA-N
XLogP5.67
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 55.67
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-(1-methyl-2-oxo-4-pyridinyl)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-2-oxo-4-pyridinyl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (CID 156596034) is trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(1-methyl-2-oxo-4-pyridinyl)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-2-oxo-4-pyridinyl)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-2-oxo-4-pyridinyl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is Cc1cc(-c2ccn(C)c(=O)c2)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-2-oxo-4-pyridinyl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The InChIKey is JCUVDSNJXKSQST-DQEYMECFSA-N. The full InChI is InChI=1S/C30H28FN3O3/c1-17-10-21(19-8-9-34(3)28(35)13-19)11-18(2)29(17)20-4-6-26(31)22(12-20)15-32-23-5-7-27(33-16-23)24-14-25(24)30(36)37/h4-13,16,24-25,32H,14-15H2,1-3H3,(H,36,37)/t24-,25-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 497.57 g/mol, XLogP of 5.67, 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-(1-methyl-2-oxo-4-pyridinyl)phenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 156596034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).