(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

C23H27F2N5O2 — CID 170111981

IUPAC(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
SMILESCOCC(F)(F)c1cccc([C@@H](C)Nc2nnc(C)c3ncc(N4CC[C@H](O)C4)cc23)c1
InChIInChI=1S/C23H27F2N5O2/c1-14(16-5-4-6-17(9-16)23(24,25)13-32-3)27-22-20-10-18(30-8-7-19(31)12-30)11-26-21(20)15(2)28-29-22/h4-6,9-11,14,19,31H,7-8,12-13H2,1-3H3,(H,27,29)/t14-,19+/m1/s1
InChIKeyBXOREQWTRJTXSM-KUHUBIRLSA-N
MW443.50 g/mol
LogP3.82
Rot. Bonds7

About (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

(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 (PubChem CID 170111981) has the molecular formula C23H27F2N5O2 and a molecular weight of 443.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170111981
Molecular FormulaC23H27F2N5O2
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Name(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
SMILESCOCC(F)(F)c1cccc([C@@H](C)Nc2nnc(C)c3ncc(N4CC[C@H](O)C4)cc23)c1
InChIInChI=1S/C23H27F2N5O2/c1-14(16-5-4-6-17(9-16)23(24,25)13-32-3)27-22-20-10-18(30-8-7-19(31)12-30)11-26-21(20)15(2)28-29-22/h4-6,9-11,14,19,31H,7-8,12-13H2,1-3H3,(H,27,29)/t14-,19+/m1/s1
InChIKeyBXOREQWTRJTXSM-KUHUBIRLSA-N
XLogP3.82
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(3R)-1-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol
CID 170112665
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
3-[(3S)-3-methoxypiperidin-1-yl]-8-methyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine
CID 170112364
(3S)-1-[5-[[(1R)-1-(2,3-difluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol
CID 170112055
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-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol
CID 170112069
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
[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
2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[[3-[(3S)-3-methoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]ethanol
CID 168954147
1-[5-[[(1R)-1-(3-fluoro-2-methylphenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperidin-4-ol
CID 170111438
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
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCC(F)(F)c1cccc([C@@H](C)Nc2nnc(C)c3ncc(N4CC[C@H](O)C4)cc23)c1.
What is the InChIKey of (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?
The InChIKey is BXOREQWTRJTXSM-KUHUBIRLSA-N. The full InChI is InChI=1S/C23H27F2N5O2/c1-14(16-5-4-6-17(9-16)23(24,25)13-32-3)27-22-20-10-18(30-8-7-19(31)12-30)11-26-21(20)15(2)28-29-22/h4-6,9-11,14,19,31H,7-8,12-13H2,1-3H3,(H,27,29)/t14-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 443.50 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170111981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).