[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate

C21H20F3N5O2 — CID 171852627

IUPAC[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate
SMILESCN1CCC[C@H]1CNc1nnc(-c2ccc(C(F)(F)F)cc2OC=O)c2ccncc12
InChIInChI=1S/C21H20F3N5O2/c1-29-8-2-3-14(29)10-26-20-17-11-25-7-6-15(17)19(27-28-20)16-5-4-13(21(22,23)24)9-18(16)31-12-30/h4-7,9,11-12,14H,2-3,8,10H2,1H3,(H,26,28)/t14-/m0/s1
InChIKeyCLAVUOKXAWNVTJ-AWEZNQCLSA-N
MW431.42 g/mol
LogP3.75
Rot. Bonds6

About [2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate

[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate (PubChem CID 171852627) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is [2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate.

Molecular Properties

Compound Name[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate
PubChem CID171852627
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate
SMILESCN1CCC[C@H]1CNc1nnc(-c2ccc(C(F)(F)F)cc2OC=O)c2ccncc12
InChIInChI=1S/C21H20F3N5O2/c1-29-8-2-3-14(29)10-26-20-17-11-25-7-6-15(17)19(27-28-20)16-5-4-13(21(22,23)24)9-18(16)31-12-30/h4-7,9,11-12,14H,2-3,8,10H2,1H3,(H,26,28)/t14-/m0/s1
InChIKeyCLAVUOKXAWNVTJ-AWEZNQCLSA-N
XLogP3.75
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-[[(3R)-azepan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate
CID 171852265
5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one
CID 171830893
2-[4-[(2-hydroxycyclohexyl)methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 177308731
N-[(3R)-1-[2-(difluoromethoxy)ethyl]piperidin-3-yl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;formic acid
CID 175849958
formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide
CID 175599365
tert-butyl (3R)-3-[[1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]piperidine-1-carboxylate
CID 171852329
2-[4-[[(2S)-pyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852513
N-[(3R)-1-methylpiperidin-3-yl]-1-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine
CID 171852526
4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[3,4-d]pyridazin-1-amine
CID 171852287
[2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate
CID 171852081
N-[(3R)-1-methylpiperidin-3-yl]-1-[2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine
CID 171852633
3-[[[1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]oxolan-3-ol
CID 171830805

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate?
The IUPAC name of [2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate (CID 171852627) is [2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate.
What is the SMILES notation for [2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate?
The canonical SMILES for [2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate is CN1CCC[C@H]1CNc1nnc(-c2ccc(C(F)(F)F)cc2OC=O)c2ccncc12.
What is the InChIKey of [2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate?
The InChIKey is CLAVUOKXAWNVTJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-29-8-2-3-14(29)10-26-20-17-11-25-7-6-15(17)19(27-28-20)16-5-4-13(21(22,23)24)9-18(16)31-12-30/h4-7,9,11-12,14H,2-3,8,10H2,1H3,(H,26,28)/t14-/m0/s1.
What are the key properties of [2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate?
[2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate has a molecular weight of 431.42 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate is sourced from PubChem (CID 171852627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).