tert-butyl 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carboxylate

C27H31F3N6O2 — CID 119098907

IUPACtert-butyl 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)OC(C)(C)C)CC3)nc2)c1
InChIInChI=1S/C27H31F3N6O2/c1-17-13-21(34-24(14-17)35-23-15-19(7-10-31-23)27(28,29)30)18-5-6-22(32-16-18)33-20-8-11-36(12-9-20)25(37)38-26(2,3)4/h5-7,10,13-16,20H,8-9,11-12H2,1-4H3,(H,32,33)(H,31,34,35)
InChIKeyTUKFQRGUHOBOGB-UHFFFAOYSA-N
MW528.58 g/mol
LogP6.42
Rot. Bonds5

About tert-butyl 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carboxylate (PubChem CID 119098907) has the molecular formula C27H31F3N6O2 and a molecular weight of 528.58 g/mol. Its IUPAC name is tert-butyl 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carboxylate
PubChem CID119098907
Molecular FormulaC27H31F3N6O2
Molecular Weight528.58 g/mol
Exact Mass528.25
IUPAC Nametert-butyl 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)OC(C)(C)C)CC3)nc2)c1
InChIInChI=1S/C27H31F3N6O2/c1-17-13-21(34-24(14-17)35-23-15-19(7-10-31-23)27(28,29)30)18-5-6-22(32-16-18)33-20-8-11-36(12-9-20)25(37)38-26(2,3)4/h5-7,10,13-16,20H,8-9,11-12H2,1-4H3,(H,32,33)(H,31,34,35)
InChIKeyTUKFQRGUHOBOGB-UHFFFAOYSA-N
XLogP6.42
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carboxylate (CID 119098907) is tert-butyl 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carboxylate is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)OC(C)(C)C)CC3)nc2)c1.
What is the InChIKey of tert-butyl 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carboxylate?
The InChIKey is TUKFQRGUHOBOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O2/c1-17-13-21(34-24(14-17)35-23-15-19(7-10-31-23)27(28,29)30)18-5-6-22(32-16-18)33-20-8-11-36(12-9-20)25(37)38-26(2,3)4/h5-7,10,13-16,20H,8-9,11-12H2,1-4H3,(H,32,33)(H,31,34,35).
What are the key properties of tert-butyl 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carboxylate has a molecular weight of 528.58 g/mol, XLogP of 6.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 119098907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).