ethyl 6-anilino-5-[C-(3,3-difluorocyclobutyl)-N-methylcarbonimidoyl]-4-[6-[4-[(methylideneamino)methyl]piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate

C32H36F2N6O2 — CID 129023805

IUPACethyl 6-anilino-5-[C-(3,3-difluorocyclobutyl)-N-methylcarbonimidoyl]-4-[6-[4-[(methylideneamino)methyl]piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate
SMILESC=NCC1CCN(c2ccc(-c3cc(C(=O)OCC)nc(Nc4ccccc4)c3/C(=N/C)C3CC(F)(F)C3)cn2)CC1
InChIInChI=1S/C32H36F2N6O2/c1-4-42-31(41)26-16-25(22-10-11-27(37-20-22)40-14-12-21(13-15-40)19-35-2)28(29(36-3)23-17-32(33,34)18-23)30(39-26)38-24-8-6-5-7-9-24/h5-11,16,20-21,23H,2,4,12-15,17-19H2,1,3H3,(H,38,39)/b36-29+
InChIKeyIVPQUUSMVUGZAK-ZONNCAFXSA-N
MW574.68 g/mol
LogP6.45
Rot. Bonds10

About ethyl 6-anilino-5-[C-(3,3-difluorocyclobutyl)-N-methylcarbonimidoyl]-4-[6-[4-[(methylideneamino)methyl]piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate

ethyl 6-anilino-5-[C-(3,3-difluorocyclobutyl)-N-methylcarbonimidoyl]-4-[6-[4-[(methylideneamino)methyl]piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate (PubChem CID 129023805) has the molecular formula C32H36F2N6O2 and a molecular weight of 574.68 g/mol. Its IUPAC name is ethyl 6-anilino-5-[C-(3,3-difluorocyclobutyl)-N-methylcarbonimidoyl]-4-[6-[4-[(methylideneamino)methyl]piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-anilino-5-[C-(3,3-difluorocyclobutyl)-N-methylcarbonimidoyl]-4-[6-[4-[(methylideneamino)methyl]piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate
PubChem CID129023805
Molecular FormulaC32H36F2N6O2
Molecular Weight574.68 g/mol
Exact Mass574.29
IUPAC Nameethyl 6-anilino-5-[C-(3,3-difluorocyclobutyl)-N-methylcarbonimidoyl]-4-[6-[4-[(methylideneamino)methyl]piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate
SMILESC=NCC1CCN(c2ccc(-c3cc(C(=O)OCC)nc(Nc4ccccc4)c3/C(=N/C)C3CC(F)(F)C3)cn2)CC1
InChIInChI=1S/C32H36F2N6O2/c1-4-42-31(41)26-16-25(22-10-11-27(37-20-22)40-14-12-21(13-15-40)19-35-2)28(29(36-3)23-17-32(33,34)18-23)30(39-26)38-24-8-6-5-7-9-24/h5-11,16,20-21,23H,2,4,12-15,17-19H2,1,3H3,(H,38,39)/b36-29+
InChIKeyIVPQUUSMVUGZAK-ZONNCAFXSA-N
XLogP6.45
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 6-anilino-5-[C-(3,3-difluorocyclobutyl)-N-methylcarbonimidoyl]-4-[6-[4-[(methylideneamino)methyl]piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-anilino-5-[C-(3,3-difluorocyclobutyl)-N-methylcarbonimidoyl]-4-[6-[4-[(methylideneamino)methyl]piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-anilino-5-[C-(3,3-difluorocyclobutyl)-N-methylcarbonimidoyl]-4-[6-[4-[(methylideneamino)methyl]piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate (CID 129023805) is ethyl 6-anilino-5-[C-(3,3-difluorocyclobutyl)-N-methylcarbonimidoyl]-4-[6-[4-[(methylideneamino)methyl]piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-anilino-5-[C-(3,3-difluorocyclobutyl)-N-methylcarbonimidoyl]-4-[6-[4-[(methylideneamino)methyl]piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-anilino-5-[C-(3,3-difluorocyclobutyl)-N-methylcarbonimidoyl]-4-[6-[4-[(methylideneamino)methyl]piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate is C=NCC1CCN(c2ccc(-c3cc(C(=O)OCC)nc(Nc4ccccc4)c3/C(=N/C)C3CC(F)(F)C3)cn2)CC1.
What is the InChIKey of ethyl 6-anilino-5-[C-(3,3-difluorocyclobutyl)-N-methylcarbonimidoyl]-4-[6-[4-[(methylideneamino)methyl]piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate?
The InChIKey is IVPQUUSMVUGZAK-ZONNCAFXSA-N. The full InChI is InChI=1S/C32H36F2N6O2/c1-4-42-31(41)26-16-25(22-10-11-27(37-20-22)40-14-12-21(13-15-40)19-35-2)28(29(36-3)23-17-32(33,34)18-23)30(39-26)38-24-8-6-5-7-9-24/h5-11,16,20-21,23H,2,4,12-15,17-19H2,1,3H3,(H,38,39)/b36-29+.
What are the key properties of ethyl 6-anilino-5-[C-(3,3-difluorocyclobutyl)-N-methylcarbonimidoyl]-4-[6-[4-[(methylideneamino)methyl]piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate?
ethyl 6-anilino-5-[C-(3,3-difluorocyclobutyl)-N-methylcarbonimidoyl]-4-[6-[4-[(methylideneamino)methyl]piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate has a molecular weight of 574.68 g/mol, XLogP of 6.45, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-anilino-5-[C-(3,3-difluorocyclobutyl)-N-methylcarbonimidoyl]-4-[6-[4-[(methylideneamino)methyl]piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate is sourced from PubChem (CID 129023805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).