(3S)-1-[5-[[(1R)-1-(2,3-difluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol

C20H21F2N5O — CID 170112055

IUPAC(3S)-1-[5-[[(1R)-1-(2,3-difluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol
SMILESCc1nnc(N[C@H](C)c2cccc(F)c2F)c2cc(N3CC[C@H](O)C3)cnc12
InChIInChI=1S/C20H21F2N5O/c1-11(15-4-3-5-17(21)18(15)22)24-20-16-8-13(27-7-6-14(28)10-27)9-23-19(16)12(2)25-26-20/h3-5,8-9,11,14,28H,6-7,10H2,1-2H3,(H,24,26)/t11-,14+/m1/s1
InChIKeyKCQJVZIIVJADJR-RISCZKNCSA-N
MW385.42 g/mol
LogP3.36
Rot. Bonds4

About (3S)-1-[5-[[(1R)-1-(2,3-difluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol

(3S)-1-[5-[[(1R)-1-(2,3-difluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol (PubChem CID 170112055) has the molecular formula C20H21F2N5O and a molecular weight of 385.42 g/mol. Its IUPAC name is (3S)-1-[5-[[(1R)-1-(2,3-difluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[5-[[(1R)-1-(2,3-difluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol
PubChem CID170112055
Molecular FormulaC20H21F2N5O
Molecular Weight385.42 g/mol
Exact Mass385.17
IUPAC Name(3S)-1-[5-[[(1R)-1-(2,3-difluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol
SMILESCc1nnc(N[C@H](C)c2cccc(F)c2F)c2cc(N3CC[C@H](O)C3)cnc12
InChIInChI=1S/C20H21F2N5O/c1-11(15-4-3-5-17(21)18(15)22)24-20-16-8-13(27-7-6-14(28)10-27)9-23-19(16)12(2)25-26-20/h3-5,8-9,11,14,28H,6-7,10H2,1-2H3,(H,24,26)/t11-,14+/m1/s1
InChIKeyKCQJVZIIVJADJR-RISCZKNCSA-N
XLogP3.36
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine
CID 170111923
(3R)-1-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol
CID 170112665
[4-[5-[[(1R)-1-(2,3-difluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone
CID 170112786
N-[(1R)-1-(2,3-difluorophenyl)ethyl]-8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-amine
CID 168954188
1-[5-[[(1R)-1-[3-[difluoro-(1-hydroxycyclopropyl)methyl]-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]azetidin-3-ol
CID 170111447
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
(8aR)-2-[5-[[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 170111797
(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
(8aR)-2-[5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 170111662
3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-8-methylpyrido[2,3-d]pyridazin-5-amine
CID 170111209

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-[[(1R)-1-(2,3-difluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[5-[[(1R)-1-(2,3-difluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol (CID 170112055) is (3S)-1-[5-[[(1R)-1-(2,3-difluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[5-[[(1R)-1-(2,3-difluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[5-[[(1R)-1-(2,3-difluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol is Cc1nnc(N[C@H](C)c2cccc(F)c2F)c2cc(N3CC[C@H](O)C3)cnc12.
What is the InChIKey of (3S)-1-[5-[[(1R)-1-(2,3-difluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol?
The InChIKey is KCQJVZIIVJADJR-RISCZKNCSA-N. The full InChI is InChI=1S/C20H21F2N5O/c1-11(15-4-3-5-17(21)18(15)22)24-20-16-8-13(27-7-6-14(28)10-27)9-23-19(16)12(2)25-26-20/h3-5,8-9,11,14,28H,6-7,10H2,1-2H3,(H,24,26)/t11-,14+/m1/s1.
What are the key properties of (3S)-1-[5-[[(1R)-1-(2,3-difluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol?
(3S)-1-[5-[[(1R)-1-(2,3-difluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol has a molecular weight of 385.42 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-[[(1R)-1-(2,3-difluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol is sourced from PubChem (CID 170112055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).