1-[4-chloro-2-(difluoromethoxy)phenyl]-7-methyl-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine

C20H22ClF2N5O — CID 169153870

IUPAC1-[4-chloro-2-(difluoromethoxy)phenyl]-7-methyl-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine
SMILESCc1cc2c(-c3ccc(Cl)cc3OC(F)F)nnc(NC3CCCN(C)C3)n2c1
InChIInChI=1S/C20H22ClF2N5O/c1-12-8-16-18(15-6-5-13(21)9-17(15)29-19(22)23)25-26-20(28(16)10-12)24-14-4-3-7-27(2)11-14/h5-6,8-10,14,19H,3-4,7,11H2,1-2H3,(H,24,26)
InChIKeyCBXMRHRSSZCAJZ-UHFFFAOYSA-N
MW421.88 g/mol
LogP4.47
Rot. Bonds5

About 1-[4-chloro-2-(difluoromethoxy)phenyl]-7-methyl-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine

1-[4-chloro-2-(difluoromethoxy)phenyl]-7-methyl-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine (PubChem CID 169153870) has the molecular formula C20H22ClF2N5O and a molecular weight of 421.88 g/mol. Its IUPAC name is 1-[4-chloro-2-(difluoromethoxy)phenyl]-7-methyl-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name1-[4-chloro-2-(difluoromethoxy)phenyl]-7-methyl-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine
PubChem CID169153870
Molecular FormulaC20H22ClF2N5O
Molecular Weight421.88 g/mol
Exact Mass421.15
IUPAC Name1-[4-chloro-2-(difluoromethoxy)phenyl]-7-methyl-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine
SMILESCc1cc2c(-c3ccc(Cl)cc3OC(F)F)nnc(NC3CCCN(C)C3)n2c1
InChIInChI=1S/C20H22ClF2N5O/c1-12-8-16-18(15-6-5-13(21)9-17(15)29-19(22)23)25-26-20(28(16)10-12)24-14-4-3-7-27(2)11-14/h5-6,8-10,14,19H,3-4,7,11H2,1-2H3,(H,24,26)
InChIKeyCBXMRHRSSZCAJZ-UHFFFAOYSA-N
XLogP4.47
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(difluoromethoxy)phenyl]-7-methyl-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine?
The IUPAC name of 1-[4-chloro-2-(difluoromethoxy)phenyl]-7-methyl-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine (CID 169153870) is 1-[4-chloro-2-(difluoromethoxy)phenyl]-7-methyl-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine.
What is the SMILES notation for 1-[4-chloro-2-(difluoromethoxy)phenyl]-7-methyl-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine?
The canonical SMILES for 1-[4-chloro-2-(difluoromethoxy)phenyl]-7-methyl-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine is Cc1cc2c(-c3ccc(Cl)cc3OC(F)F)nnc(NC3CCCN(C)C3)n2c1.
What is the InChIKey of 1-[4-chloro-2-(difluoromethoxy)phenyl]-7-methyl-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine?
The InChIKey is CBXMRHRSSZCAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF2N5O/c1-12-8-16-18(15-6-5-13(21)9-17(15)29-19(22)23)25-26-20(28(16)10-12)24-14-4-3-7-27(2)11-14/h5-6,8-10,14,19H,3-4,7,11H2,1-2H3,(H,24,26).
What are the key properties of 1-[4-chloro-2-(difluoromethoxy)phenyl]-7-methyl-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine?
1-[4-chloro-2-(difluoromethoxy)phenyl]-7-methyl-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine has a molecular weight of 421.88 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(difluoromethoxy)phenyl]-7-methyl-N-(1-methylpiperidin-3-yl)pyrrolo[1,2-d][1,2,4]triazin-4-amine is sourced from PubChem (CID 169153870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).