cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-3-fluoropyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C21H21F3N6O — CID 164572664

IUPACcyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-3-fluoropyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(C1CC1)N1C2CCC1CN(c1c(F)cnn3cc(-c4cnn(C(F)F)c4)cc13)C2
InChIInChI=1S/C21H21F3N6O/c22-17-7-26-28-8-13(14-6-25-29(9-14)21(23)24)5-18(28)19(17)27-10-15-3-4-16(11-27)30(15)20(31)12-1-2-12/h5-9,12,15-16,21H,1-4,10-11H2
InChIKeyWPRDMDRJMTVNJX-UHFFFAOYSA-N
MW430.43 g/mol
LogP3.32
Rot. Bonds4

About cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-3-fluoropyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-3-fluoropyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 164572664) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-3-fluoropyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-3-fluoropyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID164572664
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Namecyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-3-fluoropyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(C1CC1)N1C2CCC1CN(c1c(F)cnn3cc(-c4cnn(C(F)F)c4)cc13)C2
InChIInChI=1S/C21H21F3N6O/c22-17-7-26-28-8-13(14-6-25-29(9-14)21(23)24)5-18(28)19(17)27-10-15-3-4-16(11-27)30(15)20(31)12-1-2-12/h5-9,12,15-16,21H,1-4,10-11H2
InChIKeyWPRDMDRJMTVNJX-UHFFFAOYSA-N
XLogP3.32
TPSA58.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-3-fluoropyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-3-fluoropyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 164572664) is cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-3-fluoropyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-3-fluoropyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-3-fluoropyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is O=C(C1CC1)N1C2CCC1CN(c1c(F)cnn3cc(-c4cnn(C(F)F)c4)cc13)C2.
What is the InChIKey of cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-3-fluoropyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is WPRDMDRJMTVNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O/c22-17-7-26-28-8-13(14-6-25-29(9-14)21(23)24)5-18(28)19(17)27-10-15-3-4-16(11-27)30(15)20(31)12-1-2-12/h5-9,12,15-16,21H,1-4,10-11H2.
What are the key properties of cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-3-fluoropyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-3-fluoropyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 430.43 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-3-fluoropyrrolo[1,2-b]pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 164572664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).