5-chloro-3-fluoro-2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol

C19H18ClFN4O2 — CID 167292694

IUPAC5-chloro-3-fluoro-2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
SMILESOc1cc(Cl)cc(F)c1-c1nnc(N[C@@H]2CCC[C@H](O)C2)c2cnccc12
InChIInChI=1S/C19H18ClFN4O2/c20-10-6-15(21)17(16(27)7-10)18-13-4-5-22-9-14(13)19(25-24-18)23-11-2-1-3-12(26)8-11/h4-7,9,11-12,26-27H,1-3,8H2,(H,23,25)/t11-,12+/m1/s1
InChIKeyMCXXAYHNCRXBKX-NEPJUHHUSA-N
MW388.83 g/mol
LogP3.91
Rot. Bonds3

About 5-chloro-3-fluoro-2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol

5-chloro-3-fluoro-2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol (PubChem CID 167292694) has the molecular formula C19H18ClFN4O2 and a molecular weight of 388.83 g/mol. Its IUPAC name is 5-chloro-3-fluoro-2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol.

Molecular Properties

Compound Name5-chloro-3-fluoro-2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
PubChem CID167292694
Molecular FormulaC19H18ClFN4O2
Molecular Weight388.83 g/mol
Exact Mass388.11
IUPAC Name5-chloro-3-fluoro-2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
SMILESOc1cc(Cl)cc(F)c1-c1nnc(N[C@@H]2CCC[C@H](O)C2)c2cnccc12
InChIInChI=1S/C19H18ClFN4O2/c20-10-6-15(21)17(16(27)7-10)18-13-4-5-22-9-14(13)19(25-24-18)23-11-2-1-3-12(26)8-11/h4-7,9,11-12,26-27H,1-3,8H2,(H,23,25)/t11-,12+/m1/s1
InChIKeyMCXXAYHNCRXBKX-NEPJUHHUSA-N
XLogP3.91
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-fluoro-2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol?
The IUPAC name of 5-chloro-3-fluoro-2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol (CID 167292694) is 5-chloro-3-fluoro-2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol.
What is the SMILES notation for 5-chloro-3-fluoro-2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol?
The canonical SMILES for 5-chloro-3-fluoro-2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol is Oc1cc(Cl)cc(F)c1-c1nnc(N[C@@H]2CCC[C@H](O)C2)c2cnccc12.
What is the InChIKey of 5-chloro-3-fluoro-2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol?
The InChIKey is MCXXAYHNCRXBKX-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H18ClFN4O2/c20-10-6-15(21)17(16(27)7-10)18-13-4-5-22-9-14(13)19(25-24-18)23-11-2-1-3-12(26)8-11/h4-7,9,11-12,26-27H,1-3,8H2,(H,23,25)/t11-,12+/m1/s1.
What are the key properties of 5-chloro-3-fluoro-2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol?
5-chloro-3-fluoro-2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol has a molecular weight of 388.83 g/mol, XLogP of 3.91, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-fluoro-2-[4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol is sourced from PubChem (CID 167292694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).