N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine

C18H18F3N7O2 — CID 89486065

IUPACN-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1cnc(-c2cnc3ccc(F)cn23)nc1NC1CCN(CC(F)F)CC1
InChIInChI=1S/C18H18F3N7O2/c19-11-1-2-16-22-7-13(27(16)9-11)17-23-8-14(28(29)30)18(25-17)24-12-3-5-26(6-4-12)10-15(20)21/h1-2,7-9,12,15H,3-6,10H2,(H,23,24,25)
InChIKeyOOIONPQGJBLETB-UHFFFAOYSA-N
MW421.38 g/mol
LogP2.98
Rot. Bonds6

About N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine

N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine (PubChem CID 89486065) has the molecular formula C18H18F3N7O2 and a molecular weight of 421.38 g/mol. Its IUPAC name is N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine
PubChem CID89486065
Molecular FormulaC18H18F3N7O2
Molecular Weight421.38 g/mol
Exact Mass421.15
IUPAC NameN-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1cnc(-c2cnc3ccc(F)cn23)nc1NC1CCN(CC(F)F)CC1
InChIInChI=1S/C18H18F3N7O2/c19-11-1-2-16-22-7-13(27(16)9-11)17-23-8-14(28(29)30)18(25-17)24-12-3-5-26(6-4-12)10-15(20)21/h1-2,7-9,12,15H,3-6,10H2,(H,23,24,25)
InChIKeyOOIONPQGJBLETB-UHFFFAOYSA-N
XLogP2.98
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine (CID 89486065) is N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine is O=[N+]([O-])c1cnc(-c2cnc3ccc(F)cn23)nc1NC1CCN(CC(F)F)CC1.
What is the InChIKey of N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine?
The InChIKey is OOIONPQGJBLETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N7O2/c19-11-1-2-16-22-7-13(27(16)9-11)17-23-8-14(28(29)30)18(25-17)24-12-3-5-26(6-4-12)10-15(20)21/h1-2,7-9,12,15H,3-6,10H2,(H,23,24,25).
What are the key properties of N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine?
N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine has a molecular weight of 421.38 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 89486065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).