N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide

C30H34F2N8O3 — CID 90252004

IUPACN-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(O)CCOCC5)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C30H34F2N8O3/c1-17-15-39(16-23(33)28(17)36-18(2)41)26-5-8-34-14-25(26)37-29-35-13-20-3-4-24(38-40(20)29)27-21(31)11-19(12-22(27)32)30(42)6-9-43-10-7-30/h3-5,8,11-14,17,23,28,42H,6-7,9-10,15-16,33H2,1-2H3,(H,35,37)(H,36,41)/t17-,23+,28-/m0/s1
InChIKeyOAACMRMNNLNTFI-UJDKCDIISA-N
MW592.65 g/mol
LogP3.10
Rot. Bonds6

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

N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide (PubChem CID 90252004) has the molecular formula C30H34F2N8O3 and a molecular weight of 592.65 g/mol. Its IUPAC name is N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide
PubChem CID90252004
Molecular FormulaC30H34F2N8O3
Molecular Weight592.65 g/mol
Exact Mass592.27
IUPAC NameN-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(O)CCOCC5)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C30H34F2N8O3/c1-17-15-39(16-23(33)28(17)36-18(2)41)26-5-8-34-14-25(26)37-29-35-13-20-3-4-24(38-40(20)29)27-21(31)11-19(12-22(27)32)30(42)6-9-43-10-7-30/h3-5,8,11-14,17,23,28,42H,6-7,9-10,15-16,33H2,1-2H3,(H,35,37)(H,36,41)/t17-,23+,28-/m0/s1
InChIKeyOAACMRMNNLNTFI-UJDKCDIISA-N
XLogP3.10
TPSA142.93 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.65
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide?
The IUPAC name of N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide (CID 90252004) is N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide.
What is the SMILES notation for N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide?
The canonical SMILES for N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide is CC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(O)CCOCC5)cc4F)nn23)C[C@@H]1C.
What is the InChIKey of N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide?
The InChIKey is OAACMRMNNLNTFI-UJDKCDIISA-N. The full InChI is InChI=1S/C30H34F2N8O3/c1-17-15-39(16-23(33)28(17)36-18(2)41)26-5-8-34-14-25(26)37-29-35-13-20-3-4-24(38-40(20)29)27-21(31)11-19(12-22(27)32)30(42)6-9-43-10-7-30/h3-5,8,11-14,17,23,28,42H,6-7,9-10,15-16,33H2,1-2H3,(H,35,37)(H,36,41)/t17-,23+,28-/m0/s1.
What are the key properties of N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide?
N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide has a molecular weight of 592.65 g/mol, XLogP of 3.10, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide is sourced from PubChem (CID 90252004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).