tert-butyl N-[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]carbamate

C30H36F2N6O3 — CID 70369178

IUPACtert-butyl N-[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]carbamate
SMILESCC1CN(c2nnc(-c3ccc(NC(=O)OC(C)(C)C)cc3)c3ccncc23)CCN1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C30H36F2N6O3/c1-19-18-37(15-16-38(19)27(39)21-9-12-30(31,32)13-10-21)26-24-17-33-14-11-23(24)25(35-36-26)20-5-7-22(8-6-20)34-28(40)41-29(2,3)4/h5-8,11,14,17,19,21H,9-10,12-13,15-16,18H2,1-4H3,(H,34,40)
InChIKeyQSWQTGGULHVHDP-UHFFFAOYSA-N
MW566.65 g/mol
LogP5.90
Rot. Bonds4

About tert-butyl N-[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]carbamate

tert-butyl N-[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]carbamate (PubChem CID 70369178) has the molecular formula C30H36F2N6O3 and a molecular weight of 566.65 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]carbamate
PubChem CID70369178
Molecular FormulaC30H36F2N6O3
Molecular Weight566.65 g/mol
Exact Mass566.28
IUPAC Nametert-butyl N-[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]carbamate
SMILESCC1CN(c2nnc(-c3ccc(NC(=O)OC(C)(C)C)cc3)c3ccncc23)CCN1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C30H36F2N6O3/c1-19-18-37(15-16-38(19)27(39)21-9-12-30(31,32)13-10-21)26-24-17-33-14-11-23(24)25(35-36-26)20-5-7-22(8-6-20)34-28(40)41-29(2,3)4/h5-8,11,14,17,19,21H,9-10,12-13,15-16,18H2,1-4H3,(H,34,40)
InChIKeyQSWQTGGULHVHDP-UHFFFAOYSA-N
XLogP5.90
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[[4-[4-(3-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]carbamate
CID 68726957
[(2S)-2-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]-phenylmethanone
CID 25195455
[4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl] N-methylcarbamate
CID 25226573
(2S)-N-(4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride
CID 67344704
(2S)-2-methyl-4-(4-phenylphthalazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide;hydrochloride
CID 67379381
tert-butyl (3R)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazine-1-carboxylate
CID 68937938
(4,4-difluoropiperidin-1-yl)-[3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-yl)piperazin-1-yl]methanone
CID 68729396
(2S)-N-[4-(difluoromethoxy)phenyl]-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide;hydrochloride
CID 67346885
[(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone;[4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate;2,2,2-trichloroacetyl isocyanate
CID 157448282
N-(4-cyanophenyl)-4-[4-(4-methoxyphenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide
CID 77443545
(2S)-N-(4-chlorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-2-methylpiperazine-1-carboxamide
CID 58379041
(2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide
CID 67344381

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]carbamate (CID 70369178) is tert-butyl N-[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]carbamate is CC1CN(c2nnc(-c3ccc(NC(=O)OC(C)(C)C)cc3)c3ccncc23)CCN1C(=O)C1CCC(F)(F)CC1.
What is the InChIKey of tert-butyl N-[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]carbamate?
The InChIKey is QSWQTGGULHVHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N6O3/c1-19-18-37(15-16-38(19)27(39)21-9-12-30(31,32)13-10-21)26-24-17-33-14-11-23(24)25(35-36-26)20-5-7-22(8-6-20)34-28(40)41-29(2,3)4/h5-8,11,14,17,19,21H,9-10,12-13,15-16,18H2,1-4H3,(H,34,40).
What are the key properties of tert-butyl N-[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]carbamate?
tert-butyl N-[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]carbamate has a molecular weight of 566.65 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]carbamate is sourced from PubChem (CID 70369178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).