tert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate

C33H36F3N7O2 — CID 10282591

IUPACtert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate
SMILESC[C@H](Nc1nccc(-c2cc(N3CCC(NC(=O)OC(C)(C)C)CC3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C33H36F3N7O2/c1-21(22-9-6-5-7-10-22)38-30-37-16-13-27(40-30)26-20-28(41-42-29(26)23-11-8-12-24(19-23)33(34,35)36)43-17-14-25(15-18-43)39-31(44)45-32(2,3)4/h5-13,16,19-21,25H,14-15,17-18H2,1-4H3,(H,39,44)(H,37,38,40)/t21-/m0/s1
InChIKeyOLCRCWGWWXXFGJ-NRFANRHFSA-N
MW619.69 g/mol
LogP7.29
Rot. Bonds7

About tert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate (PubChem CID 10282591) has the molecular formula C33H36F3N7O2 and a molecular weight of 619.69 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate
PubChem CID10282591
Molecular FormulaC33H36F3N7O2
Molecular Weight619.69 g/mol
Exact Mass619.29
IUPAC Nametert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate
SMILESC[C@H](Nc1nccc(-c2cc(N3CCC(NC(=O)OC(C)(C)C)CC3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C33H36F3N7O2/c1-21(22-9-6-5-7-10-22)38-30-37-16-13-27(40-30)26-20-28(41-42-29(26)23-11-8-12-24(19-23)33(34,35)36)43-17-14-25(15-18-43)39-31(44)45-32(2,3)4/h5-13,16,19-21,25H,14-15,17-18H2,1-4H3,(H,39,44)(H,37,38,40)/t21-/m0/s1
InChIKeyOLCRCWGWWXXFGJ-NRFANRHFSA-N
XLogP7.29
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.69
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(2,4-difluorophenyl)pyrimidin-2-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide
CID 25227472
4-[4-(3,5-difluorophenyl)pyrimidin-2-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide
CID 57749966
4-[4-(3,4-Difluorophenyl)-2-pyrimidinyl]-N-3-pyridazinyl-1-piperazinecarboxamide
CID 57749996
4-[4-(2,3-difluorophenyl)pyrimidin-2-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide
CID 57750000
4-[4-(2,5-difluorophenyl)pyrimidin-2-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide
CID 57750004
N-[(1S)-1-phenylethyl]-4-[6-piperazin-1-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
CID 10118096
N-[(1S)-1-phenylethyl]-4-[6-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine;dihydrochloride
CID 45262774
3-[3-(Trifluoromethyl)phenyl]-4-[2-[[(S)-alpha-methylbenzyl]amino]-4-pyrimidinyl]-6-morpholinopyridazine
CID 10207537
3-[3-(Trifluoromethyl)phenyl]-4-[2-[[(S)-alpha-methylbenzyl]amino]-4-pyrimidinyl]-6-(dimethylamino)pyridazine
CID 44374706
4-[6-(2,4-difluorophenyl)pyrimidin-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide
CID 57749959
3-[3-(Trifluoromethyl)phenyl]-4-[2-[[(S)-alpha-methylbenzyl]amino]-4-pyrimidinyl]-6-(4-piperidinyl)pyridazine
CID 9957797
4-[6-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 10164906

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate (CID 10282591) is tert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate is C[C@H](Nc1nccc(-c2cc(N3CCC(NC(=O)OC(C)(C)C)CC3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate?
The InChIKey is OLCRCWGWWXXFGJ-NRFANRHFSA-N. The full InChI is InChI=1S/C33H36F3N7O2/c1-21(22-9-6-5-7-10-22)38-30-37-16-13-27(40-30)26-20-28(41-42-29(26)23-11-8-12-24(19-23)33(34,35)36)43-17-14-25(15-18-43)39-31(44)45-32(2,3)4/h5-13,16,19-21,25H,14-15,17-18H2,1-4H3,(H,39,44)(H,37,38,40)/t21-/m0/s1.
What are the key properties of tert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate has a molecular weight of 619.69 g/mol, XLogP of 7.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 10282591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).