trans-(1S,2S)-2-[5-[[5-(4-amino-2-methylphenyl)-2,4-difluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid

C23H21F2N3O2 — CID 146256913

IUPACtrans-(1S,2S)-2-[5-[[5-(4-amino-2-methylphenyl)-2,4-difluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(N)ccc1-c1cc(CNc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)c(F)cc1F
InChIInChI=1S/C23H21F2N3O2/c1-12-6-14(26)2-4-16(12)17-7-13(20(24)9-21(17)25)10-27-15-3-5-22(28-11-15)18-8-19(18)23(29)30/h2-7,9,11,18-19,27H,8,10,26H2,1H3,(H,29,30)/t18-,19-/m0/s1
InChIKeyFJKXWIFVOFSMAW-OALUTQOASA-N
MW409.44 g/mol
LogP4.72
Rot. Bonds6

About trans-(1S,2S)-2-[5-[[5-(4-amino-2-methylphenyl)-2,4-difluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[5-[[5-(4-amino-2-methylphenyl)-2,4-difluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 146256913) has the molecular formula C23H21F2N3O2 and a molecular weight of 409.44 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[[5-(4-amino-2-methylphenyl)-2,4-difluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[5-[[5-(4-amino-2-methylphenyl)-2,4-difluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
PubChem CID146256913
Molecular FormulaC23H21F2N3O2
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Nametrans-(1S,2S)-2-[5-[[5-(4-amino-2-methylphenyl)-2,4-difluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(N)ccc1-c1cc(CNc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)c(F)cc1F
InChIInChI=1S/C23H21F2N3O2/c1-12-6-14(26)2-4-16(12)17-7-13(20(24)9-21(17)25)10-27-15-3-5-22(28-11-15)18-8-19(18)23(29)30/h2-7,9,11,18-19,27H,8,10,26H2,1H3,(H,29,30)/t18-,19-/m0/s1
InChIKeyFJKXWIFVOFSMAW-OALUTQOASA-N
XLogP4.72
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[5-[[5-(4-amino-2-methylphenyl)-2,4-difluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[5-[[5-(4-amino-2-methylphenyl)-2,4-difluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (CID 146256913) is trans-(1S,2S)-2-[5-[[5-(4-amino-2-methylphenyl)-2,4-difluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[5-[[5-(4-amino-2-methylphenyl)-2,4-difluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[5-[[5-(4-amino-2-methylphenyl)-2,4-difluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is Cc1cc(N)ccc1-c1cc(CNc2ccc([C@H]3C[C@@H]3C(=O)O)nc2)c(F)cc1F.
What is the InChIKey of trans-(1S,2S)-2-[5-[[5-(4-amino-2-methylphenyl)-2,4-difluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The InChIKey is FJKXWIFVOFSMAW-OALUTQOASA-N. The full InChI is InChI=1S/C23H21F2N3O2/c1-12-6-14(26)2-4-16(12)17-7-13(20(24)9-21(17)25)10-27-15-3-5-22(28-11-15)18-8-19(18)23(29)30/h2-7,9,11,18-19,27H,8,10,26H2,1H3,(H,29,30)/t18-,19-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[5-[[5-(4-amino-2-methylphenyl)-2,4-difluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[5-[[5-(4-amino-2-methylphenyl)-2,4-difluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 409.44 g/mol, XLogP of 4.72, 6 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-amino-2-methylphenyl)-2,4-difluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146256913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).