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

C29H34F2N8O2 — CID 90252280

IUPACN-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)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(COC(C)C)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C29H34F2N8O2/c1-16(2)41-15-19-9-21(30)27(22(31)10-19)24-6-5-20-11-34-29(39(20)37-24)36-25-12-33-8-7-26(25)38-13-17(3)28(23(32)14-38)35-18(4)40/h5-12,16-17,23,28H,13-15,32H2,1-4H3,(H,34,36)(H,35,40)/t17-,23+,28-/m0/s1
InChIKeyDVDNPPLJEDMZCF-UJDKCDIISA-N
MW564.64 g/mol
LogP4.03
Rot. Bonds8

About N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)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-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide (PubChem CID 90252280) has the molecular formula C29H34F2N8O2 and a molecular weight of 564.64 g/mol. Its IUPAC name is N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)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-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide
PubChem CID90252280
Molecular FormulaC29H34F2N8O2
Molecular Weight564.64 g/mol
Exact Mass564.28
IUPAC NameN-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)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(COC(C)C)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C29H34F2N8O2/c1-16(2)41-15-19-9-21(30)27(22(31)10-19)24-6-5-20-11-34-29(39(20)37-24)36-25-12-33-8-7-26(25)38-13-17(3)28(23(32)14-38)35-18(4)40/h5-12,16-17,23,28H,13-15,32H2,1-4H3,(H,34,36)(H,35,40)/t17-,23+,28-/m0/s1
InChIKeyDVDNPPLJEDMZCF-UJDKCDIISA-N
XLogP4.03
TPSA122.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)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-(propan-2-yloxymethyl)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-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide (CID 90252280) is N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)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-(propan-2-yloxymethyl)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-(propan-2-yloxymethyl)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(COC(C)C)cc4F)nn23)C[C@@H]1C.
What is the InChIKey of N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide?
The InChIKey is DVDNPPLJEDMZCF-UJDKCDIISA-N. The full InChI is InChI=1S/C29H34F2N8O2/c1-16(2)41-15-19-9-21(30)27(22(31)10-19)24-6-5-20-11-34-29(39(20)37-24)36-25-12-33-8-7-26(25)38-13-17(3)28(23(32)14-38)35-18(4)40/h5-12,16-17,23,28H,13-15,32H2,1-4H3,(H,34,36)(H,35,40)/t17-,23+,28-/m0/s1.
What are the key properties of N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)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-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide has a molecular weight of 564.64 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 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-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]acetamide is sourced from PubChem (CID 90252280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).