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

C22H20F3N7 — CID 71007226

IUPACN-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
SMILESN[C@H]1C[C@@H](F)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C1
InChIInChI=1S/C22H20F3N7/c23-13-8-14(26)12-31(11-13)20-6-7-27-10-19(20)29-22-28-9-15-4-5-18(30-32(15)22)21-16(24)2-1-3-17(21)25/h1-7,9-10,13-14H,8,11-12,26H2,(H,28,29)/t13-,14+/m1/s1
InChIKeyKYPWRLVQGWQNEA-KGLIPLIRSA-N
MW439.45 g/mol
LogP3.69
Rot. Bonds4

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

N-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine (PubChem CID 71007226) has the molecular formula C22H20F3N7 and a molecular weight of 439.45 g/mol. Its IUPAC name is N-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine.

Molecular Properties

Compound NameN-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
PubChem CID71007226
Molecular FormulaC22H20F3N7
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC NameN-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
SMILESN[C@H]1C[C@@H](F)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C1
InChIInChI=1S/C22H20F3N7/c23-13-8-14(26)12-31(11-13)20-6-7-27-10-19(20)29-22-28-9-15-4-5-18(30-32(15)22)21-16(24)2-1-3-17(21)25/h1-7,9-10,13-14H,8,11-12,26H2,(H,28,29)/t13-,14+/m1/s1
InChIKeyKYPWRLVQGWQNEA-KGLIPLIRSA-N
XLogP3.69
TPSA84.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine?
The IUPAC name of N-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine (CID 71007226) is N-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine.
What is the SMILES notation for N-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine?
The canonical SMILES for N-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine is N[C@H]1C[C@@H](F)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C1.
What is the InChIKey of N-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine?
The InChIKey is KYPWRLVQGWQNEA-KGLIPLIRSA-N. The full InChI is InChI=1S/C22H20F3N7/c23-13-8-14(26)12-31(11-13)20-6-7-27-10-19(20)29-22-28-9-15-4-5-18(30-32(15)22)21-16(24)2-1-3-17(21)25/h1-7,9-10,13-14H,8,11-12,26H2,(H,28,29)/t13-,14+/m1/s1.
What are the key properties of N-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine?
N-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine has a molecular weight of 439.45 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S,5R)-3-amino-5-fluoropiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine is sourced from PubChem (CID 71007226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).