trans-(1S,2S)-2-[5-[[5-(4-carbamoyl-2,6-dimethylphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid

C25H24FN3O3 — CID 156596044

IUPACtrans-(1S,2S)-2-[5-[[5-(4-carbamoyl-2,6-dimethylphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C(N)=O)cc(C)c1-c1ccc(F)c(CNc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)c1
InChIInChI=1S/C25H24FN3O3/c1-13-7-16(24(27)30)8-14(2)23(13)15-3-5-21(26)17(9-15)11-28-18-4-6-22(29-12-18)19-10-20(19)25(31)32/h3-9,12,19-20,28H,10-11H2,1-2H3,(H2,27,30)(H,31,32)/t19-,20-/m0/s1
InChIKeyKHIWOMDXHUBTSJ-PMACEKPBSA-N
MW433.48 g/mol
LogP4.40
Rot. Bonds7

About trans-(1S,2S)-2-[5-[[5-(4-carbamoyl-2,6-dimethylphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[5-[[5-(4-carbamoyl-2,6-dimethylphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 156596044) has the molecular formula C25H24FN3O3 and a molecular weight of 433.48 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[[5-(4-carbamoyl-2,6-dimethylphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[5-[[5-(4-carbamoyl-2,6-dimethylphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
PubChem CID156596044
Molecular FormulaC25H24FN3O3
Molecular Weight433.48 g/mol
Exact Mass433.18
IUPAC Nametrans-(1S,2S)-2-[5-[[5-(4-carbamoyl-2,6-dimethylphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C(N)=O)cc(C)c1-c1ccc(F)c(CNc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)c1
InChIInChI=1S/C25H24FN3O3/c1-13-7-16(24(27)30)8-14(2)23(13)15-3-5-21(26)17(9-15)11-28-18-4-6-22(29-12-18)19-10-20(19)25(31)32/h3-9,12,19-20,28H,10-11H2,1-2H3,(H2,27,30)(H,31,32)/t19-,20-/m0/s1
InChIKeyKHIWOMDXHUBTSJ-PMACEKPBSA-N
XLogP4.40
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

US10125101, Example 27
CID 137529979
2-[4-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]pyridin-2-yl]pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 76317452
2-[3-[[3-[2-(Aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetic acid
CID 118737324
trans-(1S,2S)-2-[5-[[(1R)-4-[2,6-dimethyl-4-(1-methyl-6-oxo-2-pyridinyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid
CID 145976639
3-[5-[[2-(4-Fluorophenyl)-2-methylpropyl]amino]-2-pyridinyl]benzamide
CID 164626015
US10292981, Example 7
CID 57330321
US8901310, Comparator I
CID 68226610
3-(5-(2-(((4'-Fluoro-[1,1'-biphenyl]-4-yl)amino)methyl)-5-isopropylphenyl)picolinamido)propanoic acid
CID 71059930
3-(5-(2-(((4'-Fluoro-[1,1'-biphenyl]-4-yl)amino)methyl)-5-(prop-1-en-2-yl)phenyl)picolinamido)propanoic acid
CID 86674278
US20230271931, Example 94
CID 135150669
US20230271931, Example 160
CID 135150672
US20230271931, Example 128
CID 135150755

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[5-[[5-(4-carbamoyl-2,6-dimethylphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[5-[[5-(4-carbamoyl-2,6-dimethylphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (CID 156596044) is trans-(1S,2S)-2-[5-[[5-(4-carbamoyl-2,6-dimethylphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[5-[[5-(4-carbamoyl-2,6-dimethylphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[5-[[5-(4-carbamoyl-2,6-dimethylphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is Cc1cc(C(N)=O)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-(4-carbamoyl-2,6-dimethylphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The InChIKey is KHIWOMDXHUBTSJ-PMACEKPBSA-N. The full InChI is InChI=1S/C25H24FN3O3/c1-13-7-16(24(27)30)8-14(2)23(13)15-3-5-21(26)17(9-15)11-28-18-4-6-22(29-12-18)19-10-20(19)25(31)32/h3-9,12,19-20,28H,10-11H2,1-2H3,(H2,27,30)(H,31,32)/t19-,20-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[5-[[5-(4-carbamoyl-2,6-dimethylphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[5-[[5-(4-carbamoyl-2,6-dimethylphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 433.48 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[5-[[5-(4-carbamoyl-2,6-dimethylphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 156596044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).