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

C32H38F2N8O2 — CID 90252317

IUPACN-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-methoxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide
SMILESCOC1(c2cc(F)c(-c3ccc4cnc(Nc5cnccc5N5C[C@@H](N)[C@@H](N(C)C(C)=O)[C@@H](C)C5)n4n3)c(F)c2)CCCC1
InChIInChI=1S/C32H38F2N8O2/c1-19-17-41(18-25(35)30(19)40(3)20(2)43)28-9-12-36-16-27(28)38-31-37-15-22-7-8-26(39-42(22)31)29-23(33)13-21(14-24(29)34)32(44-4)10-5-6-11-32/h7-9,12-16,19,25,30H,5-6,10-11,17-18,35H2,1-4H3,(H,37,38)/t19-,25+,30-/m0/s1
InChIKeyOYQNQVQTGKXNEU-VEVKCIFTSA-N
MW604.71 g/mol
LogP4.86
Rot. Bonds7

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

N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-methoxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide (PubChem CID 90252317) has the molecular formula C32H38F2N8O2 and a molecular weight of 604.71 g/mol. Its IUPAC name is N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-methoxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-methoxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide
PubChem CID90252317
Molecular FormulaC32H38F2N8O2
Molecular Weight604.71 g/mol
Exact Mass604.31
IUPAC NameN-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-methoxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide
SMILESCOC1(c2cc(F)c(-c3ccc4cnc(Nc5cnccc5N5C[C@@H](N)[C@@H](N(C)C(C)=O)[C@@H](C)C5)n4n3)c(F)c2)CCCC1
InChIInChI=1S/C32H38F2N8O2/c1-19-17-41(18-25(35)30(19)40(3)20(2)43)28-9-12-36-16-27(28)38-31-37-15-22-7-8-26(39-42(22)31)29-23(33)13-21(14-24(29)34)32(44-4)10-5-6-11-32/h7-9,12-16,19,25,30H,5-6,10-11,17-18,35H2,1-4H3,(H,37,38)/t19-,25+,30-/m0/s1
InChIKeyOYQNQVQTGKXNEU-VEVKCIFTSA-N
XLogP4.86
TPSA113.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.71
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-methoxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide 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-(1-methoxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide?
The IUPAC name of N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-methoxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide (CID 90252317) is N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-methoxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-methoxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide?
The canonical SMILES for N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-methoxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide is COC1(c2cc(F)c(-c3ccc4cnc(Nc5cnccc5N5C[C@@H](N)[C@@H](N(C)C(C)=O)[C@@H](C)C5)n4n3)c(F)c2)CCCC1.
What is the InChIKey of N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-methoxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide?
The InChIKey is OYQNQVQTGKXNEU-VEVKCIFTSA-N. The full InChI is InChI=1S/C32H38F2N8O2/c1-19-17-41(18-25(35)30(19)40(3)20(2)43)28-9-12-36-16-27(28)38-31-37-15-22-7-8-26(39-42(22)31)29-23(33)13-21(14-24(29)34)32(44-4)10-5-6-11-32/h7-9,12-16,19,25,30H,5-6,10-11,17-18,35H2,1-4H3,(H,37,38)/t19-,25+,30-/m0/s1.
What are the key properties of N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-methoxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide?
N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-methoxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide has a molecular weight of 604.71 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-(1-methoxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 90252317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).