8-chloro-3-(cyclopropylmethyl)-7-[4-[2-(difluoromethoxy)-4,5-difluorophenyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

C21H20ClF4N5O — CID 118108106

IUPAC8-chloro-3-(cyclopropylmethyl)-7-[4-[2-(difluoromethoxy)-4,5-difluorophenyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFc1cc(OC(F)F)c(C2CCN(c3cnn4c(CC5CC5)nnc4c3Cl)CC2)cc1F
InChIInChI=1S/C21H20ClF4N5O/c22-19-16(10-27-31-18(7-11-1-2-11)28-29-20(19)31)30-5-3-12(4-6-30)13-8-14(23)15(24)9-17(13)32-21(25)26/h8-12,21H,1-7H2
InChIKeyHWRZPVOOKUUJLZ-UHFFFAOYSA-N
MW469.87 g/mol
LogP4.99
Rot. Bonds6

About 8-chloro-3-(cyclopropylmethyl)-7-[4-[2-(difluoromethoxy)-4,5-difluorophenyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

8-chloro-3-(cyclopropylmethyl)-7-[4-[2-(difluoromethoxy)-4,5-difluorophenyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 118108106) has the molecular formula C21H20ClF4N5O and a molecular weight of 469.87 g/mol. Its IUPAC name is 8-chloro-3-(cyclopropylmethyl)-7-[4-[2-(difluoromethoxy)-4,5-difluorophenyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name8-chloro-3-(cyclopropylmethyl)-7-[4-[2-(difluoromethoxy)-4,5-difluorophenyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID118108106
Molecular FormulaC21H20ClF4N5O
Molecular Weight469.87 g/mol
Exact Mass469.13
IUPAC Name8-chloro-3-(cyclopropylmethyl)-7-[4-[2-(difluoromethoxy)-4,5-difluorophenyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFc1cc(OC(F)F)c(C2CCN(c3cnn4c(CC5CC5)nnc4c3Cl)CC2)cc1F
InChIInChI=1S/C21H20ClF4N5O/c22-19-16(10-27-31-18(7-11-1-2-11)28-29-20(19)31)30-5-3-12(4-6-30)13-8-14(23)15(24)9-17(13)32-21(25)26/h8-12,21H,1-7H2
InChIKeyHWRZPVOOKUUJLZ-UHFFFAOYSA-N
XLogP4.99
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.87
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(cyclopropylmethyl)-7-[4-[2-(difluoromethoxy)-4,5-difluorophenyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 8-chloro-3-(cyclopropylmethyl)-7-[4-[2-(difluoromethoxy)-4,5-difluorophenyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 118108106) is 8-chloro-3-(cyclopropylmethyl)-7-[4-[2-(difluoromethoxy)-4,5-difluorophenyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 8-chloro-3-(cyclopropylmethyl)-7-[4-[2-(difluoromethoxy)-4,5-difluorophenyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 8-chloro-3-(cyclopropylmethyl)-7-[4-[2-(difluoromethoxy)-4,5-difluorophenyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is Fc1cc(OC(F)F)c(C2CCN(c3cnn4c(CC5CC5)nnc4c3Cl)CC2)cc1F.
What is the InChIKey of 8-chloro-3-(cyclopropylmethyl)-7-[4-[2-(difluoromethoxy)-4,5-difluorophenyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is HWRZPVOOKUUJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF4N5O/c22-19-16(10-27-31-18(7-11-1-2-11)28-29-20(19)31)30-5-3-12(4-6-30)13-8-14(23)15(24)9-17(13)32-21(25)26/h8-12,21H,1-7H2.
What are the key properties of 8-chloro-3-(cyclopropylmethyl)-7-[4-[2-(difluoromethoxy)-4,5-difluorophenyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
8-chloro-3-(cyclopropylmethyl)-7-[4-[2-(difluoromethoxy)-4,5-difluorophenyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 469.87 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(cyclopropylmethyl)-7-[4-[2-(difluoromethoxy)-4,5-difluorophenyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 118108106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).