trans-(1R,2R)-2-[5-[[5-(4-amino-2-methylphenyl)-2,4-difluorophenyl]methylamino]pyrazin-2-yl]cyclopropane-1-carboxylic acid

C22H20F2N4O2 — CID 142404976

IUPACtrans-(1R,2R)-2-[5-[[5-(4-amino-2-methylphenyl)-2,4-difluorophenyl]methylamino]pyrazin-2-yl]cyclopropane-1-carboxylic acid
SMILESCc1cc(N)ccc1-c1cc(CNc2cnc([C@@H]3C[C@H]3C(=O)O)cn2)c(F)cc1F
InChIInChI=1S/C22H20F2N4O2/c1-11-4-13(25)2-3-14(11)15-5-12(18(23)7-19(15)24)8-27-21-10-26-20(9-28-21)16-6-17(16)22(29)30/h2-5,7,9-10,16-17H,6,8,25H2,1H3,(H,27,28)(H,29,30)/t16-,17-/m1/s1
InChIKeyWOHWEFYFVLBPRB-IAGOWNOFSA-N
MW410.42 g/mol
LogP4.11
Rot. Bonds6

About trans-(1R,2R)-2-[5-[[5-(4-amino-2-methylphenyl)-2,4-difluorophenyl]methylamino]pyrazin-2-yl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[5-[[5-(4-amino-2-methylphenyl)-2,4-difluorophenyl]methylamino]pyrazin-2-yl]cyclopropane-1-carboxylic acid (PubChem CID 142404976) has the molecular formula C22H20F2N4O2 and a molecular weight of 410.42 g/mol. Its IUPAC name is trans-(1R,2R)-2-[5-[[5-(4-amino-2-methylphenyl)-2,4-difluorophenyl]methylamino]pyrazin-2-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[5-[[5-(4-amino-2-methylphenyl)-2,4-difluorophenyl]methylamino]pyrazin-2-yl]cyclopropane-1-carboxylic acid
PubChem CID142404976
Molecular FormulaC22H20F2N4O2
Molecular Weight410.42 g/mol
Exact Mass410.16
IUPAC Nametrans-(1R,2R)-2-[5-[[5-(4-amino-2-methylphenyl)-2,4-difluorophenyl]methylamino]pyrazin-2-yl]cyclopropane-1-carboxylic acid
SMILESCc1cc(N)ccc1-c1cc(CNc2cnc([C@@H]3C[C@H]3C(=O)O)cn2)c(F)cc1F
InChIInChI=1S/C22H20F2N4O2/c1-11-4-13(25)2-3-14(11)15-5-12(18(23)7-19(15)24)8-27-21-10-26-20(9-28-21)16-6-17(16)22(29)30/h2-5,7,9-10,16-17H,6,8,25H2,1H3,(H,27,28)(H,29,30)/t16-,17-/m1/s1
InChIKeyWOHWEFYFVLBPRB-IAGOWNOFSA-N
XLogP4.11
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-5-[4-[5-[[[5-[(1R,2R)-2-carboxycyclopropyl]pyrazin-2-yl]amino]methyl]-2,4-difluorophenyl]phenyl]-5-iminopent-3-en-2-ylidene]azanium
CID 142404983
trans-ethyl (1R,2R)-2-[6-[(5-bromo-2,4-difluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate
CID 142335665
trans-(1S,2S)-2-[5-[[(1R)-7-fluoro-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]cyclopropane-1-carboxylic acid
CID 161194947
ethyl (1R)-2-[5-[(5-bromo-2,4-difluorophenyl)methylamino]-2-pyridinyl]cyclopropane-1-carboxylate
CID 142404959
2-[[5-[(5-bromo-2,4-difluorophenyl)methylamino]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid
CID 175412042
trans-(1S,2S)-2-[5-[[5-[2,6-dimethyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
CID 156596041
trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-(2-hydroxy-2-methylpropoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
CID 156596038
trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
CID 156596063
trans-(1S,2S)-2-[5-[[5-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
CID 156596030
trans-(1S,2S)-2-(5-chloropyrazin-2-yl)cyclopropane-1-carboxylic acid
CID 135239855
1-[(1S,2S)-2-[5-[[(1R)-4-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrazin-2-yl]cyclopropyl]ethanone
CID 158412597
trans-(1R,2R)-2-[5-[[(1R)-4-[2,6-dimethyl-4-[(3-methyloxetan-3-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid
CID 142357571

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[5-[[5-(4-amino-2-methylphenyl)-2,4-difluorophenyl]methylamino]pyrazin-2-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[5-[[5-(4-amino-2-methylphenyl)-2,4-difluorophenyl]methylamino]pyrazin-2-yl]cyclopropane-1-carboxylic acid (CID 142404976) is trans-(1R,2R)-2-[5-[[5-(4-amino-2-methylphenyl)-2,4-difluorophenyl]methylamino]pyrazin-2-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[5-[[5-(4-amino-2-methylphenyl)-2,4-difluorophenyl]methylamino]pyrazin-2-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[5-[[5-(4-amino-2-methylphenyl)-2,4-difluorophenyl]methylamino]pyrazin-2-yl]cyclopropane-1-carboxylic acid is Cc1cc(N)ccc1-c1cc(CNc2cnc([C@@H]3C[C@H]3C(=O)O)cn2)c(F)cc1F.
What is the InChIKey of trans-(1R,2R)-2-[5-[[5-(4-amino-2-methylphenyl)-2,4-difluorophenyl]methylamino]pyrazin-2-yl]cyclopropane-1-carboxylic acid?
The InChIKey is WOHWEFYFVLBPRB-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H20F2N4O2/c1-11-4-13(25)2-3-14(11)15-5-12(18(23)7-19(15)24)8-27-21-10-26-20(9-28-21)16-6-17(16)22(29)30/h2-5,7,9-10,16-17H,6,8,25H2,1H3,(H,27,28)(H,29,30)/t16-,17-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[5-[[5-(4-amino-2-methylphenyl)-2,4-difluorophenyl]methylamino]pyrazin-2-yl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[5-[[5-(4-amino-2-methylphenyl)-2,4-difluorophenyl]methylamino]pyrazin-2-yl]cyclopropane-1-carboxylic acid has a molecular weight of 410.42 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[5-[[5-(4-amino-2-methylphenyl)-2,4-difluorophenyl]methylamino]pyrazin-2-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 142404976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).