methyl 2-[(4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-methyliminocyclohexyl]acetate

C20H24FN5O3 — CID 130285590

IUPACmethyl 2-[(4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-methyliminocyclohexyl]acetate
SMILESC/N=C1\CC(CC(=O)OC)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C20H24FN5O3/c1-23-16-9-12(10-18(27)29-2)3-8-17(16)26-11-15(19(22)28)20(25-26)24-14-6-4-13(21)5-7-14/h4-7,11-12,17H,3,8-10H2,1-2H3,(H2,22,28)(H,24,25)/b23-16+/t12?,17-/m0/s1
InChIKeyVNOAZDMADMPEBQ-BPNYCFFOSA-N
MW401.44 g/mol
LogP2.84
Rot. Bonds6

About methyl 2-[(4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-methyliminocyclohexyl]acetate

methyl 2-[(4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-methyliminocyclohexyl]acetate (PubChem CID 130285590) has the molecular formula C20H24FN5O3 and a molecular weight of 401.44 g/mol. Its IUPAC name is methyl 2-[(4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-methyliminocyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-methyliminocyclohexyl]acetate
PubChem CID130285590
Molecular FormulaC20H24FN5O3
Molecular Weight401.44 g/mol
Exact Mass401.19
IUPAC Namemethyl 2-[(4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-methyliminocyclohexyl]acetate
SMILESC/N=C1\CC(CC(=O)OC)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C20H24FN5O3/c1-23-16-9-12(10-18(27)29-2)3-8-17(16)26-11-15(19(22)28)20(25-26)24-14-6-4-13(21)5-7-14/h4-7,11-12,17H,3,8-10H2,1-2H3,(H2,22,28)(H,24,25)/b23-16+/t12?,17-/m0/s1
InChIKeyVNOAZDMADMPEBQ-BPNYCFFOSA-N
XLogP2.84
TPSA111.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-methyliminocyclohexyl]acetate?
The IUPAC name of methyl 2-[(4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-methyliminocyclohexyl]acetate (CID 130285590) is methyl 2-[(4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-methyliminocyclohexyl]acetate.
What is the SMILES notation for methyl 2-[(4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-methyliminocyclohexyl]acetate?
The canonical SMILES for methyl 2-[(4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-methyliminocyclohexyl]acetate is C/N=C1\CC(CC(=O)OC)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.
What is the InChIKey of methyl 2-[(4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-methyliminocyclohexyl]acetate?
The InChIKey is VNOAZDMADMPEBQ-BPNYCFFOSA-N. The full InChI is InChI=1S/C20H24FN5O3/c1-23-16-9-12(10-18(27)29-2)3-8-17(16)26-11-15(19(22)28)20(25-26)24-14-6-4-13(21)5-7-14/h4-7,11-12,17H,3,8-10H2,1-2H3,(H2,22,28)(H,24,25)/b23-16+/t12?,17-/m0/s1.
What are the key properties of methyl 2-[(4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-methyliminocyclohexyl]acetate?
methyl 2-[(4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-methyliminocyclohexyl]acetate has a molecular weight of 401.44 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-methyliminocyclohexyl]acetate is sourced from PubChem (CID 130285590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).