(3R)-1-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol

C21H22F3N5O — CID 170112665

IUPAC(3R)-1-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(N3CC[C@@H](O)C3)cnc12
InChIInChI=1S/C21H22F3N5O/c1-12(14-4-3-5-15(8-14)21(22,23)24)26-20-18-9-16(29-7-6-17(30)11-29)10-25-19(18)13(2)27-28-20/h3-5,8-10,12,17,30H,6-7,11H2,1-2H3,(H,26,28)/t12-,17-/m1/s1
InChIKeyIEJQRORGKVHRNT-SJKOYZFVSA-N
MW417.44 g/mol
LogP4.10
Rot. Bonds4

About (3R)-1-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol

(3R)-1-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol (PubChem CID 170112665) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is (3R)-1-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol
PubChem CID170112665
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name(3R)-1-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(N3CC[C@@H](O)C3)cnc12
InChIInChI=1S/C21H22F3N5O/c1-12(14-4-3-5-15(8-14)21(22,23)24)26-20-18-9-16(29-7-6-17(30)11-29)10-25-19(18)13(2)27-28-20/h3-5,8-10,12,17,30H,6-7,11H2,1-2H3,(H,26,28)/t12-,17-/m1/s1
InChIKeyIEJQRORGKVHRNT-SJKOYZFVSA-N
XLogP4.10
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-[5-[[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol
CID 170111981
3-[(3S)-3-methoxypiperidin-1-yl]-8-methyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine
CID 170112364
N,N-dimethyl-1-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]azetidine-3-carboxamide
CID 170112647
(3S)-1-[5-[[(1R)-1-(2,3-difluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol
CID 170112055
[4-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone
CID 170112748
8-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine
CID 170112966
8-methyl-3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine
CID 170112911
N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-3-[(3S)-3-methoxypiperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine
CID 170112361
1-[5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol
CID 170112069
N-[(1R)-1-[3-(difluoromethyl)phenyl]ethyl]-3-(4-methoxypiperidin-1-yl)-8-methylpyrido[2,3-d]pyridazin-5-amine
CID 170112257
1-[5-[[(1R)-1-(3-fluoro-2-methylphenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperidin-4-ol
CID 170111438
1-[5-[[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperidin-4-ol
CID 170111430

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol (CID 170112665) is (3R)-1-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol is Cc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(N3CC[C@@H](O)C3)cnc12.
What is the InChIKey of (3R)-1-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol?
The InChIKey is IEJQRORGKVHRNT-SJKOYZFVSA-N. The full InChI is InChI=1S/C21H22F3N5O/c1-12(14-4-3-5-15(8-14)21(22,23)24)26-20-18-9-16(29-7-6-17(30)11-29)10-25-19(18)13(2)27-28-20/h3-5,8-10,12,17,30H,6-7,11H2,1-2H3,(H,26,28)/t12-,17-/m1/s1.
What are the key properties of (3R)-1-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol?
(3R)-1-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol has a molecular weight of 417.44 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol is sourced from PubChem (CID 170112665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).