cyclopropanecarbaldehyde;2-[[6-[2-(methylamino)-4-pyridinyl]-4-[2-methyl-5-(methylamino)phenyl]-2-pyridinyl]amino]propan-1-ol;5-(trifluoromethyl)pyridazine-3-carbaldehyde

C32H36F3N7O3 — CID 176572504

IUPACcyclopropanecarbaldehyde;2-[[6-[2-(methylamino)-4-pyridinyl]-4-[2-methyl-5-(methylamino)phenyl]-2-pyridinyl]amino]propan-1-ol;5-(trifluoromethyl)pyridazine-3-carbaldehyde
SMILESCNc1ccc(C)c(-c2cc(NC(C)CO)nc(-c3ccnc(NC)c3)c2)c1.O=CC1CC1.O=Cc1cc(C(F)(F)F)cnn1
InChIInChI=1S/C22H27N5O.C6H3F3N2O.C4H6O/c1-14-5-6-18(23-3)12-19(14)17-9-20(16-7-8-25-21(10-16)24-4)27-22(11-17)26-15(2)13-28;7-6(8,9)4-1-5(3-12)11-10-2-4;5-3-4-1-2-4/h5-12,15,23,28H,13H2,1-4H3,(H,24,25)(H,26,27);1-3H;3-4H,1-2H2
InChIKeyKYAIXHHKLOHRHS-UHFFFAOYSA-N
MW623.68 g/mol
LogP5.90
Rot. Bonds9

About cyclopropanecarbaldehyde;2-[[6-[2-(methylamino)-4-pyridinyl]-4-[2-methyl-5-(methylamino)phenyl]-2-pyridinyl]amino]propan-1-ol;5-(trifluoromethyl)pyridazine-3-carbaldehyde

cyclopropanecarbaldehyde;2-[[6-[2-(methylamino)-4-pyridinyl]-4-[2-methyl-5-(methylamino)phenyl]-2-pyridinyl]amino]propan-1-ol;5-(trifluoromethyl)pyridazine-3-carbaldehyde (PubChem CID 176572504) has the molecular formula C32H36F3N7O3 and a molecular weight of 623.68 g/mol. Its IUPAC name is cyclopropanecarbaldehyde;2-[[6-[2-(methylamino)-4-pyridinyl]-4-[2-methyl-5-(methylamino)phenyl]-2-pyridinyl]amino]propan-1-ol;5-(trifluoromethyl)pyridazine-3-carbaldehyde.

Molecular Properties

Compound Namecyclopropanecarbaldehyde;2-[[6-[2-(methylamino)-4-pyridinyl]-4-[2-methyl-5-(methylamino)phenyl]-2-pyridinyl]amino]propan-1-ol;5-(trifluoromethyl)pyridazine-3-carbaldehyde
PubChem CID176572504
Molecular FormulaC32H36F3N7O3
Molecular Weight623.68 g/mol
Exact Mass623.28
IUPAC Namecyclopropanecarbaldehyde;2-[[6-[2-(methylamino)-4-pyridinyl]-4-[2-methyl-5-(methylamino)phenyl]-2-pyridinyl]amino]propan-1-ol;5-(trifluoromethyl)pyridazine-3-carbaldehyde
SMILESCNc1ccc(C)c(-c2cc(NC(C)CO)nc(-c3ccnc(NC)c3)c2)c1.O=CC1CC1.O=Cc1cc(C(F)(F)F)cnn1
InChIInChI=1S/C22H27N5O.C6H3F3N2O.C4H6O/c1-14-5-6-18(23-3)12-19(14)17-9-20(16-7-8-25-21(10-16)24-4)27-22(11-17)26-15(2)13-28;7-6(8,9)4-1-5(3-12)11-10-2-4;5-3-4-1-2-4/h5-12,15,23,28H,13H2,1-4H3,(H,24,25)(H,26,27);1-3H;3-4H,1-2H2
InChIKeyKYAIXHHKLOHRHS-UHFFFAOYSA-N
XLogP5.90
TPSA142.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.68
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-[6-[2-methyl-5-(methylamino)phenyl]pyrazin-2-yl]pyridine-2-carboxamide;4-(trifluoromethyl)pyridine-2-carbaldehyde
CID 168930113
cyclopropanecarbaldehyde;N-(3,3-dimethylbutyl)-6-methyl-5-[5-[2-(methylamino)-4-pyridinyl]pyridazin-3-yl]pyridin-3-amine;formamide
CID 168928946
N-[4-methyl-3-[2-[2-[(1-methylcyclobutanecarbonyl)amino]-4-pyridinyl]-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide
CID 176572492
N-[4-[2-[2-methyl-5-(methylamino)phenyl]pyrimidin-4-yl]-2-pyridinyl]acetamide;2-(trifluoromethyl)pyridine-4-carbaldehyde
CID 168930442
N-[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide
CID 176803148
formamide;2-[[4-[2-methyl-5-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]-6-morpholin-4-yl-2-pyridinyl]amino]propan-1-ol
CID 177153092
(2R)-2-[[4-(5-amino-2-methylphenyl)-6-(5-methyl-1H-pyrazol-4-yl)-2-pyridinyl]amino]propan-1-ol
CID 176572351
N-[3-[2-[(1Z,3E)-1-amino-5-methyl-6-(methylamino)-6-oxohexa-1,3-dien-3-yl]-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide
CID 176565437
(Z,2E)-4-amino-2-(aminomethylidene)-4-cyclopropyl-N-[4-methyl-3-[4-[2-(methylamino)-4-pyridinyl]pyrimidin-2-yl]phenyl]but-3-enamide
CID 168929307
N-[3-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 176572432
5-cyclopropyl-N-[3-[2-(2-formyl-4-pyridinyl)-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-methylphenyl]pyridazine-3-carboxamide;N-methylmethanamine
CID 176565500
(3R)-N-[3-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[[(2R)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide
CID 157428408

Frequently Asked Questions

What is the IUPAC name of cyclopropanecarbaldehyde;2-[[6-[2-(methylamino)-4-pyridinyl]-4-[2-methyl-5-(methylamino)phenyl]-2-pyridinyl]amino]propan-1-ol;5-(trifluoromethyl)pyridazine-3-carbaldehyde?
The IUPAC name of cyclopropanecarbaldehyde;2-[[6-[2-(methylamino)-4-pyridinyl]-4-[2-methyl-5-(methylamino)phenyl]-2-pyridinyl]amino]propan-1-ol;5-(trifluoromethyl)pyridazine-3-carbaldehyde (CID 176572504) is cyclopropanecarbaldehyde;2-[[6-[2-(methylamino)-4-pyridinyl]-4-[2-methyl-5-(methylamino)phenyl]-2-pyridinyl]amino]propan-1-ol;5-(trifluoromethyl)pyridazine-3-carbaldehyde.
What is the SMILES notation for cyclopropanecarbaldehyde;2-[[6-[2-(methylamino)-4-pyridinyl]-4-[2-methyl-5-(methylamino)phenyl]-2-pyridinyl]amino]propan-1-ol;5-(trifluoromethyl)pyridazine-3-carbaldehyde?
The canonical SMILES for cyclopropanecarbaldehyde;2-[[6-[2-(methylamino)-4-pyridinyl]-4-[2-methyl-5-(methylamino)phenyl]-2-pyridinyl]amino]propan-1-ol;5-(trifluoromethyl)pyridazine-3-carbaldehyde is CNc1ccc(C)c(-c2cc(NC(C)CO)nc(-c3ccnc(NC)c3)c2)c1.O=CC1CC1.O=Cc1cc(C(F)(F)F)cnn1.
What is the InChIKey of cyclopropanecarbaldehyde;2-[[6-[2-(methylamino)-4-pyridinyl]-4-[2-methyl-5-(methylamino)phenyl]-2-pyridinyl]amino]propan-1-ol;5-(trifluoromethyl)pyridazine-3-carbaldehyde?
The InChIKey is KYAIXHHKLOHRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O.C6H3F3N2O.C4H6O/c1-14-5-6-18(23-3)12-19(14)17-9-20(16-7-8-25-21(10-16)24-4)27-22(11-17)26-15(2)13-28;7-6(8,9)4-1-5(3-12)11-10-2-4;5-3-4-1-2-4/h5-12,15,23,28H,13H2,1-4H3,(H,24,25)(H,26,27);1-3H;3-4H,1-2H2.
What are the key properties of cyclopropanecarbaldehyde;2-[[6-[2-(methylamino)-4-pyridinyl]-4-[2-methyl-5-(methylamino)phenyl]-2-pyridinyl]amino]propan-1-ol;5-(trifluoromethyl)pyridazine-3-carbaldehyde?
cyclopropanecarbaldehyde;2-[[6-[2-(methylamino)-4-pyridinyl]-4-[2-methyl-5-(methylamino)phenyl]-2-pyridinyl]amino]propan-1-ol;5-(trifluoromethyl)pyridazine-3-carbaldehyde has a molecular weight of 623.68 g/mol, XLogP of 5.90, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropanecarbaldehyde;2-[[6-[2-(methylamino)-4-pyridinyl]-4-[2-methyl-5-(methylamino)phenyl]-2-pyridinyl]amino]propan-1-ol;5-(trifluoromethyl)pyridazine-3-carbaldehyde is sourced from PubChem (CID 176572504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).