1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-1-(methylideneamino)-2-methylsulfanylethenyl]pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid

C24H24F2N6O2S — CID 155178316

IUPAC1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-1-(methylideneamino)-2-methylsulfanylethenyl]pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid
SMILESC=N/C(=C\SC)c1cc(-c2ncc(F)c(N(C)CC3(C(=O)O)CC3)n2)nn1Cc1ccccc1F
InChIInChI=1S/C24H24F2N6O2S/c1-27-19(13-35-3)20-10-18(30-32(20)12-15-6-4-5-7-16(15)25)21-28-11-17(26)22(29-21)31(2)14-24(8-9-24)23(33)34/h4-7,10-11,13H,1,8-9,12,14H2,2-3H3,(H,33,34)/b19-13-
InChIKeyMHOMRCROVZMPKB-UYRXBGFRSA-N
MW498.56 g/mol
LogP4.33
Rot. Bonds10

About 1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-1-(methylideneamino)-2-methylsulfanylethenyl]pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid

1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-1-(methylideneamino)-2-methylsulfanylethenyl]pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 155178316) has the molecular formula C24H24F2N6O2S and a molecular weight of 498.56 g/mol. Its IUPAC name is 1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-1-(methylideneamino)-2-methylsulfanylethenyl]pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-1-(methylideneamino)-2-methylsulfanylethenyl]pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID155178316
Molecular FormulaC24H24F2N6O2S
Molecular Weight498.56 g/mol
Exact Mass498.16
IUPAC Name1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-1-(methylideneamino)-2-methylsulfanylethenyl]pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid
SMILESC=N/C(=C\SC)c1cc(-c2ncc(F)c(N(C)CC3(C(=O)O)CC3)n2)nn1Cc1ccccc1F
InChIInChI=1S/C24H24F2N6O2S/c1-27-19(13-35-3)20-10-18(30-32(20)12-15-6-4-5-7-16(15)25)21-28-11-17(26)22(29-21)31(2)14-24(8-9-24)23(33)34/h4-7,10-11,13H,1,8-9,12,14H2,2-3H3,(H,33,34)/b19-13-
InChIKeyMHOMRCROVZMPKB-UYRXBGFRSA-N
XLogP4.33
TPSA96.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-1-(methylideneamino)-2-methylsulfanylethenyl]pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-N-methyl-N-[(1-methylcyclopropyl)methyl]pyrimidin-4-amine
CID 144886537
2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]acetic acid
CID 90446123
1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-propan-2-ylpiperidine-4-carboxylic acid;1-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]ethanone
CID 158794748
2-[[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 118971437
N-[1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]-3-methylbutan-2-yl]cyclopropanesulfonamide
CID 123277885
(4S)-1-[2-[5-acetyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-4-methylpiperidin-3-one
CID 145047090
1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxypiperidine-2-carboxylic acid
CID 164622244
2-[cyclopropylmethyl-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]acetic acid
CID 90445836
1-[1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]pyrazol-5-yl]ethanone
CID 118233328
1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluoropyrimidin-2-yl]-1-[(2-methylphenyl)methyl]pyrazol-5-yl]ethanone
CID 145046945
ethyl 1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]oxymethyl]cyclopropane-1-carboxylate
CID 118965743
ethyl 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-(2-methylpropyl)amino]acetate
CID 90445837

Frequently Asked Questions

What is the IUPAC name of 1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-1-(methylideneamino)-2-methylsulfanylethenyl]pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-1-(methylideneamino)-2-methylsulfanylethenyl]pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid (CID 155178316) is 1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-1-(methylideneamino)-2-methylsulfanylethenyl]pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-1-(methylideneamino)-2-methylsulfanylethenyl]pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-1-(methylideneamino)-2-methylsulfanylethenyl]pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid is C=N/C(=C\SC)c1cc(-c2ncc(F)c(N(C)CC3(C(=O)O)CC3)n2)nn1Cc1ccccc1F.
What is the InChIKey of 1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-1-(methylideneamino)-2-methylsulfanylethenyl]pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is MHOMRCROVZMPKB-UYRXBGFRSA-N. The full InChI is InChI=1S/C24H24F2N6O2S/c1-27-19(13-35-3)20-10-18(30-32(20)12-15-6-4-5-7-16(15)25)21-28-11-17(26)22(29-21)31(2)14-24(8-9-24)23(33)34/h4-7,10-11,13H,1,8-9,12,14H2,2-3H3,(H,33,34)/b19-13-.
What are the key properties of 1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-1-(methylideneamino)-2-methylsulfanylethenyl]pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-1-(methylideneamino)-2-methylsulfanylethenyl]pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 498.56 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-[(Z)-1-(methylideneamino)-2-methylsulfanylethenyl]pyrazol-3-yl]pyrimidin-4-yl]-methylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155178316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).