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

C24H23F2N7O2 — CID 90311361

IUPAC[(3S,4R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-4-methylpiperidin-3-yl]carbamic acid
SMILESC[C@@H]1CCN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C[C@H]1NC(=O)O
InChIInChI=1S/C24H23F2N7O2/c1-14-8-10-32(13-20(14)30-24(34)35)21-7-9-27-12-19(21)29-23-28-11-15-5-6-18(31-33(15)23)22-16(25)3-2-4-17(22)26/h2-7,9,11-12,14,20,30H,8,10,13H2,1H3,(H,28,29)(H,34,35)/t14-,20-/m1/s1
InChIKeyMHQKFHQTXQSXBE-JLTOFOAXSA-N
MW479.49 g/mol
LogP4.30
Rot. Bonds5

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

[(3S,4R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-4-methylpiperidin-3-yl]carbamic acid (PubChem CID 90311361) has the molecular formula C24H23F2N7O2 and a molecular weight of 479.49 g/mol. Its IUPAC name is [(3S,4R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-4-methylpiperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,4R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-4-methylpiperidin-3-yl]carbamic acid
PubChem CID90311361
Molecular FormulaC24H23F2N7O2
Molecular Weight479.49 g/mol
Exact Mass479.19
IUPAC Name[(3S,4R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-4-methylpiperidin-3-yl]carbamic acid
SMILESC[C@@H]1CCN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C[C@H]1NC(=O)O
InChIInChI=1S/C24H23F2N7O2/c1-14-8-10-32(13-20(14)30-24(34)35)21-7-9-27-12-19(21)29-23-28-11-15-5-6-18(31-33(15)23)22-16(25)3-2-4-17(22)26/h2-7,9,11-12,14,20,30H,8,10,13H2,1H3,(H,28,29)(H,34,35)/t14-,20-/m1/s1
InChIKeyMHQKFHQTXQSXBE-JLTOFOAXSA-N
XLogP4.30
TPSA107.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3S,4R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-4-methylpiperidin-3-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,6-difluorophenyl)-N-[4-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]imidazo[1,5-b]pyridazin-7-amine
CID 71007296
[(3S,5R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-(trifluoromethyl)piperidin-3-yl]carbamic acid
CID 90311965
2-(2,6-difluorophenyl)-N-(4-piperazin-1-yl-3-pyridinyl)imidazo[1,5-b]pyridazin-7-amine
CID 70983625
2-(2,6-difluorophenyl)-N-[4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-3-pyridinyl]imidazo[1,5-b]pyridazin-7-amine;2-(2,6-difluorophenyl)-N-[4-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-3-pyridinyl]imidazo[1,5-b]pyridazin-7-amine
CID 159675594
N-[4-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine;bis(2,2,2-trifluoroacetic acid)
CID 89158608
N-[3-amino-1-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide
CID 123980810
N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide
CID 90252347
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-(4-cyclopropyl-2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
CID 90251834
N-[4-[(3S)-3-aminopiperidin-1-yl]pyrimidin-5-yl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 71007352
2-(2,6-difluorophenyl)-N-[4-(5-methyl-1,2-oxazol-4-yl)-3-pyridinyl]imidazo[1,5-b]pyridazin-7-amine
CID 71007374
N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine
CID 123339471
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
CID 90251835

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-4-methylpiperidin-3-yl]carbamic acid?
The IUPAC name of [(3S,4R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-4-methylpiperidin-3-yl]carbamic acid (CID 90311361) is [(3S,4R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-4-methylpiperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S,4R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-4-methylpiperidin-3-yl]carbamic acid?
The canonical SMILES for [(3S,4R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-4-methylpiperidin-3-yl]carbamic acid is C[C@@H]1CCN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C[C@H]1NC(=O)O.
What is the InChIKey of [(3S,4R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-4-methylpiperidin-3-yl]carbamic acid?
The InChIKey is MHQKFHQTXQSXBE-JLTOFOAXSA-N. The full InChI is InChI=1S/C24H23F2N7O2/c1-14-8-10-32(13-20(14)30-24(34)35)21-7-9-27-12-19(21)29-23-28-11-15-5-6-18(31-33(15)23)22-16(25)3-2-4-17(22)26/h2-7,9,11-12,14,20,30H,8,10,13H2,1H3,(H,28,29)(H,34,35)/t14-,20-/m1/s1.
What are the key properties of [(3S,4R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-4-methylpiperidin-3-yl]carbamic acid?
[(3S,4R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-4-methylpiperidin-3-yl]carbamic acid has a molecular weight of 479.49 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-[3-[[2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-4-methylpiperidin-3-yl]carbamic acid is sourced from PubChem (CID 90311361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).