tert-butyl N-[1-(2-anilino-3,5-dichloro-6-fluoro-4-pyridinyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate

C26H34Cl2FN5O4 — CID 58865178

IUPACtert-butyl N-[1-(2-anilino-3,5-dichloro-6-fluoro-4-pyridinyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(NC(=O)OC(C)(C)C)CN(c2c(Cl)c(F)nc(Nc3ccccc3)c2Cl)C1
InChIInChI=1S/C26H34Cl2FN5O4/c1-25(2,3)37-23(35)31-16-12-17(32-24(36)38-26(4,5)6)14-34(13-16)20-18(27)21(29)33-22(19(20)28)30-15-10-8-7-9-11-15/h7-11,16-17H,12-14H2,1-6H3,(H,30,33)(H,31,35)(H,32,36)
InChIKeyWHLPGBDTLOSOLN-UHFFFAOYSA-N
MW570.49 g/mol
LogP6.27
Rot. Bonds5

About tert-butyl N-[1-(2-anilino-3,5-dichloro-6-fluoro-4-pyridinyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate

tert-butyl N-[1-(2-anilino-3,5-dichloro-6-fluoro-4-pyridinyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate (PubChem CID 58865178) has the molecular formula C26H34Cl2FN5O4 and a molecular weight of 570.49 g/mol. Its IUPAC name is tert-butyl N-[1-(2-anilino-3,5-dichloro-6-fluoro-4-pyridinyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-anilino-3,5-dichloro-6-fluoro-4-pyridinyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
PubChem CID58865178
Molecular FormulaC26H34Cl2FN5O4
Molecular Weight570.49 g/mol
Exact Mass569.20
IUPAC Nametert-butyl N-[1-(2-anilino-3,5-dichloro-6-fluoro-4-pyridinyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(NC(=O)OC(C)(C)C)CN(c2c(Cl)c(F)nc(Nc3ccccc3)c2Cl)C1
InChIInChI=1S/C26H34Cl2FN5O4/c1-25(2,3)37-23(35)31-16-12-17(32-24(36)38-26(4,5)6)14-34(13-16)20-18(27)21(29)33-22(19(20)28)30-15-10-8-7-9-11-15/h7-11,16-17H,12-14H2,1-6H3,(H,30,33)(H,31,35)(H,32,36)
InChIKeyWHLPGBDTLOSOLN-UHFFFAOYSA-N
XLogP6.27
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.49
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-anilino-3,5-dichloro-6-fluoro-4-pyridinyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-anilino-3,5-dichloro-6-fluoro-4-pyridinyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate (CID 58865178) is tert-butyl N-[1-(2-anilino-3,5-dichloro-6-fluoro-4-pyridinyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-anilino-3,5-dichloro-6-fluoro-4-pyridinyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-anilino-3,5-dichloro-6-fluoro-4-pyridinyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CC(NC(=O)OC(C)(C)C)CN(c2c(Cl)c(F)nc(Nc3ccccc3)c2Cl)C1.
What is the InChIKey of tert-butyl N-[1-(2-anilino-3,5-dichloro-6-fluoro-4-pyridinyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
The InChIKey is WHLPGBDTLOSOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl2FN5O4/c1-25(2,3)37-23(35)31-16-12-17(32-24(36)38-26(4,5)6)14-34(13-16)20-18(27)21(29)33-22(19(20)28)30-15-10-8-7-9-11-15/h7-11,16-17H,12-14H2,1-6H3,(H,30,33)(H,31,35)(H,32,36).
What are the key properties of tert-butyl N-[1-(2-anilino-3,5-dichloro-6-fluoro-4-pyridinyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
tert-butyl N-[1-(2-anilino-3,5-dichloro-6-fluoro-4-pyridinyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate has a molecular weight of 570.49 g/mol, XLogP of 6.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-anilino-3,5-dichloro-6-fluoro-4-pyridinyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate is sourced from PubChem (CID 58865178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).