tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C26H35F2N5O2 — CID 46900075

IUPACtert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(C(F)F)cc(-c3ccnc(NC4CCCCC4)c3)n2)CC1
InChIInChI=1S/C26H35F2N5O2/c1-26(2,3)35-25(34)33-13-11-32(12-14-33)23-17-19(24(27)28)15-21(31-23)18-9-10-29-22(16-18)30-20-7-5-4-6-8-20/h9-10,15-17,20,24H,4-8,11-14H2,1-3H3,(H,29,30)
InChIKeyNKTPEWHAZNMFCS-UHFFFAOYSA-N
MW487.60 g/mol
LogP5.88
Rot. Bonds5

About tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 46900075) has the molecular formula C26H35F2N5O2 and a molecular weight of 487.60 g/mol. Its IUPAC name is tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID46900075
Molecular FormulaC26H35F2N5O2
Molecular Weight487.60 g/mol
Exact Mass487.28
IUPAC Nametert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(C(F)F)cc(-c3ccnc(NC4CCCCC4)c3)n2)CC1
InChIInChI=1S/C26H35F2N5O2/c1-26(2,3)35-25(34)33-13-11-32(12-14-33)23-17-19(24(27)28)15-21(31-23)18-9-10-29-22(16-18)30-20-7-5-4-6-8-20/h9-10,15-17,20,24H,4-8,11-14H2,1-3H3,(H,29,30)
InChIKeyNKTPEWHAZNMFCS-UHFFFAOYSA-N
XLogP5.88
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 46900075) is tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(C(F)F)cc(-c3ccnc(NC4CCCCC4)c3)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is NKTPEWHAZNMFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2N5O2/c1-26(2,3)35-25(34)33-13-11-32(12-14-33)23-17-19(24(27)28)15-21(31-23)18-9-10-29-22(16-18)30-20-7-5-4-6-8-20/h9-10,15-17,20,24H,4-8,11-14H2,1-3H3,(H,29,30).
What are the key properties of tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 487.60 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 46900075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).