tert-butyl 4-[[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetyl]amino]piperidine-1-carboxylate

C29H39F3N6O4 — CID 171838076

IUPACtert-butyl 4-[[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetyl]amino]piperidine-1-carboxylate
SMILESCc1cc(N[C@@H]2CCCN(CC(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C29H39F3N6O4/c1-18-14-24(35-36-26(18)22-8-7-19(15-23(22)39)29(30,31)32)33-21-6-5-11-37(16-21)17-25(40)34-20-9-12-38(13-10-20)27(41)42-28(2,3)4/h7-8,14-15,20-21,39H,5-6,9-13,16-17H2,1-4H3,(H,33,35)(H,34,40)/t21-/m1/s1
InChIKeyDZEZPWOJAPYQOE-OAQYLSRUSA-N
MW592.66 g/mol
LogP4.57
Rot. Bonds6

About tert-butyl 4-[[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetyl]amino]piperidine-1-carboxylate (PubChem CID 171838076) has the molecular formula C29H39F3N6O4 and a molecular weight of 592.66 g/mol. Its IUPAC name is tert-butyl 4-[[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetyl]amino]piperidine-1-carboxylate
PubChem CID171838076
Molecular FormulaC29H39F3N6O4
Molecular Weight592.66 g/mol
Exact Mass592.30
IUPAC Nametert-butyl 4-[[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetyl]amino]piperidine-1-carboxylate
SMILESCc1cc(N[C@@H]2CCCN(CC(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C29H39F3N6O4/c1-18-14-24(35-36-26(18)22-8-7-19(15-23(22)39)29(30,31)32)33-21-6-5-11-37(16-21)17-25(40)34-20-9-12-38(13-10-20)27(41)42-28(2,3)4/h7-8,14-15,20-21,39H,5-6,9-13,16-17H2,1-4H3,(H,33,35)(H,34,40)/t21-/m1/s1
InChIKeyDZEZPWOJAPYQOE-OAQYLSRUSA-N
XLogP4.57
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.66
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetyl]amino]piperidine-1-carboxylate (CID 171838076) is tert-butyl 4-[[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetyl]amino]piperidine-1-carboxylate is Cc1cc(N[C@@H]2CCCN(CC(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)C2)nnc1-c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of tert-butyl 4-[[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetyl]amino]piperidine-1-carboxylate?
The InChIKey is DZEZPWOJAPYQOE-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H39F3N6O4/c1-18-14-24(35-36-26(18)22-8-7-19(15-23(22)39)29(30,31)32)33-21-6-5-11-37(16-21)17-25(40)34-20-9-12-38(13-10-20)27(41)42-28(2,3)4/h7-8,14-15,20-21,39H,5-6,9-13,16-17H2,1-4H3,(H,33,35)(H,34,40)/t21-/m1/s1.
What are the key properties of tert-butyl 4-[[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetyl]amino]piperidine-1-carboxylate has a molecular weight of 592.66 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 171838076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).