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

C19H20ClF2N5O — CID 171852788

IUPAC1-[4-chloro-2-(difluoromethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(Cl)cc3OC(F)F)c3cccn23)C1
InChIInChI=1S/C19H20ClF2N5O/c1-26-8-2-4-13(11-26)23-19-25-24-17(15-5-3-9-27(15)19)14-7-6-12(20)10-16(14)28-18(21)22/h3,5-7,9-10,13,18H,2,4,8,11H2,1H3,(H,23,25)/t13-/m1/s1
InChIKeyGIMHFPZCOVYPQL-CYBMUJFWSA-N
MW407.85 g/mol
LogP4.16
Rot. Bonds5

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

1-[4-chloro-2-(difluoromethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine (PubChem CID 171852788) has the molecular formula C19H20ClF2N5O and a molecular weight of 407.85 g/mol. Its IUPAC name is 1-[4-chloro-2-(difluoromethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name1-[4-chloro-2-(difluoromethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
PubChem CID171852788
Molecular FormulaC19H20ClF2N5O
Molecular Weight407.85 g/mol
Exact Mass407.13
IUPAC Name1-[4-chloro-2-(difluoromethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(Cl)cc3OC(F)F)c3cccn23)C1
InChIInChI=1S/C19H20ClF2N5O/c1-26-8-2-4-13(11-26)23-19-25-24-17(15-5-3-9-27(15)19)14-7-6-12(20)10-16(14)28-18(21)22/h3,5-7,9-10,13,18H,2,4,8,11H2,1H3,(H,23,25)/t13-/m1/s1
InChIKeyGIMHFPZCOVYPQL-CYBMUJFWSA-N
XLogP4.16
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 54.16
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]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine?
The IUPAC name of 1-[4-chloro-2-(difluoromethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine (CID 171852788) is 1-[4-chloro-2-(difluoromethoxy)phenyl]-N-[(3R)-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]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine?
The canonical SMILES for 1-[4-chloro-2-(difluoromethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine is CN1CCC[C@@H](Nc2nnc(-c3ccc(Cl)cc3OC(F)F)c3cccn23)C1.
What is the InChIKey of 1-[4-chloro-2-(difluoromethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine?
The InChIKey is GIMHFPZCOVYPQL-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20ClF2N5O/c1-26-8-2-4-13(11-26)23-19-25-24-17(15-5-3-9-27(15)19)14-7-6-12(20)10-16(14)28-18(21)22/h3,5-7,9-10,13,18H,2,4,8,11H2,1H3,(H,23,25)/t13-/m1/s1.
What are the key properties of 1-[4-chloro-2-(difluoromethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine?
1-[4-chloro-2-(difluoromethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine has a molecular weight of 407.85 g/mol, XLogP of 4.16, 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]-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine is sourced from PubChem (CID 171852788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).