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

C23H23F2N7 — CID 70983178

IUPACN-[4-[(3R,4S)-3-amino-4-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
SMILESC[C@H]1CCN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C[C@@H]1N
InChIInChI=1S/C23H23F2N7/c1-14-8-10-31(13-18(14)26)21-7-9-27-12-20(21)29-23-28-11-15-5-6-19(30-32(15)23)22-16(24)3-2-4-17(22)25/h2-7,9,11-12,14,18H,8,10,13,26H2,1H3,(H,28,29)/t14-,18-/m0/s1
InChIKeyYAJGELPVDBECTQ-KSSFIOAISA-N
MW435.48 g/mol
LogP3.99
Rot. Bonds4

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

N-[4-[(3R,4S)-3-amino-4-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine (PubChem CID 70983178) has the molecular formula C23H23F2N7 and a molecular weight of 435.48 g/mol. Its IUPAC name is N-[4-[(3R,4S)-3-amino-4-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine.

Molecular Properties

Compound NameN-[4-[(3R,4S)-3-amino-4-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
PubChem CID70983178
Molecular FormulaC23H23F2N7
Molecular Weight435.48 g/mol
Exact Mass435.20
IUPAC NameN-[4-[(3R,4S)-3-amino-4-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
SMILESC[C@H]1CCN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C[C@@H]1N
InChIInChI=1S/C23H23F2N7/c1-14-8-10-31(13-18(14)26)21-7-9-27-12-20(21)29-23-28-11-15-5-6-19(30-32(15)23)22-16(24)3-2-4-17(22)25/h2-7,9,11-12,14,18H,8,10,13,26H2,1H3,(H,28,29)/t14-,18-/m0/s1
InChIKeyYAJGELPVDBECTQ-KSSFIOAISA-N
XLogP3.99
TPSA84.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4S)-3-amino-4-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine?
The IUPAC name of N-[4-[(3R,4S)-3-amino-4-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine (CID 70983178) is N-[4-[(3R,4S)-3-amino-4-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine.
What is the SMILES notation for N-[4-[(3R,4S)-3-amino-4-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine?
The canonical SMILES for N-[4-[(3R,4S)-3-amino-4-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine is C[C@H]1CCN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C[C@@H]1N.
What is the InChIKey of N-[4-[(3R,4S)-3-amino-4-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine?
The InChIKey is YAJGELPVDBECTQ-KSSFIOAISA-N. The full InChI is InChI=1S/C23H23F2N7/c1-14-8-10-31(13-18(14)26)21-7-9-27-12-20(21)29-23-28-11-15-5-6-19(30-32(15)23)22-16(24)3-2-4-17(22)25/h2-7,9,11-12,14,18H,8,10,13,26H2,1H3,(H,28,29)/t14-,18-/m0/s1.
What are the key properties of N-[4-[(3R,4S)-3-amino-4-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine?
N-[4-[(3R,4S)-3-amino-4-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine has a molecular weight of 435.48 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,4S)-3-amino-4-methylpiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine is sourced from PubChem (CID 70983178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).