N-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine

C21H19F2N7 — CID 70981556

IUPACN-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
SMILESN[C@H]1CCN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C1
InChIInChI=1S/C21H19F2N7/c22-15-2-1-3-16(23)20(15)17-5-4-14-10-26-21(30(14)28-17)27-18-11-25-8-6-19(18)29-9-7-13(24)12-29/h1-6,8,10-11,13H,7,9,12,24H2,(H,26,27)/t13-/m0/s1
InChIKeyUMYSAXVYGLANJO-ZDUSSCGKSA-N
MW407.43 g/mol
LogP3.35
Rot. Bonds4

About N-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine

N-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine (PubChem CID 70981556) has the molecular formula C21H19F2N7 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine.

Molecular Properties

Compound NameN-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
PubChem CID70981556
Molecular FormulaC21H19F2N7
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC NameN-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
SMILESN[C@H]1CCN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C1
InChIInChI=1S/C21H19F2N7/c22-15-2-1-3-16(23)20(15)17-5-4-14-10-26-21(30(14)28-17)27-18-11-25-8-6-19(18)29-9-7-13(24)12-29/h1-6,8,10-11,13H,7,9,12,24H2,(H,26,27)/t13-/m0/s1
InChIKeyUMYSAXVYGLANJO-ZDUSSCGKSA-N
XLogP3.35
TPSA84.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine?
The IUPAC name of N-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine (CID 70981556) is N-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine.
What is the SMILES notation for N-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine?
The canonical SMILES for N-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine is N[C@H]1CCN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C1.
What is the InChIKey of N-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine?
The InChIKey is UMYSAXVYGLANJO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19F2N7/c22-15-2-1-3-16(23)20(15)17-5-4-14-10-26-21(30(14)28-17)27-18-11-25-8-6-19(18)29-9-7-13(24)12-29/h1-6,8,10-11,13H,7,9,12,24H2,(H,26,27)/t13-/m0/s1.
What are the key properties of N-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine?
N-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine has a molecular weight of 407.43 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine is sourced from PubChem (CID 70981556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).