N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide

C33H35FN10O3 — CID 126598011

IUPACN-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccncc4C4CNCCO4)cn3n2)c1C1CCN(CC(N)=O)CC1
InChIInChI=1S/C33H35FN10O3/c1-42-32(21-9-13-43(14-10-21)18-27(35)45)30(31(41-42)20-2-4-22(34)5-3-20)25-6-7-29-38-28(19-44(29)40-25)39-33(46)23-8-11-36-16-24(23)26-17-37-12-15-47-26/h2-8,11,16,19,21,26,37H,9-10,12-15,17-18H2,1H3,(H2,35,45)(H,39,46)
InChIKeyCNCVOMHJTBAANE-UHFFFAOYSA-N
MW638.71 g/mol
LogP2.91
Rot. Bonds8

About N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide

N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide (PubChem CID 126598011) has the molecular formula C33H35FN10O3 and a molecular weight of 638.71 g/mol. Its IUPAC name is N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide
PubChem CID126598011
Molecular FormulaC33H35FN10O3
Molecular Weight638.71 g/mol
Exact Mass638.29
IUPAC NameN-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccncc4C4CNCCO4)cn3n2)c1C1CCN(CC(N)=O)CC1
InChIInChI=1S/C33H35FN10O3/c1-42-32(21-9-13-43(14-10-21)18-27(35)45)30(31(41-42)20-2-4-22(34)5-3-20)25-6-7-29-38-28(19-44(29)40-25)39-33(46)23-8-11-36-16-24(23)26-17-37-12-15-47-26/h2-8,11,16,19,21,26,37H,9-10,12-15,17-18H2,1H3,(H2,35,45)(H,39,46)
InChIKeyCNCVOMHJTBAANE-UHFFFAOYSA-N
XLogP2.91
TPSA157.59 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.71
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide?
The IUPAC name of N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide (CID 126598011) is N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide.
What is the SMILES notation for N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide?
The canonical SMILES for N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide is Cn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccncc4C4CNCCO4)cn3n2)c1C1CCN(CC(N)=O)CC1.
What is the InChIKey of N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide?
The InChIKey is CNCVOMHJTBAANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN10O3/c1-42-32(21-9-13-43(14-10-21)18-27(35)45)30(31(41-42)20-2-4-22(34)5-3-20)25-6-7-29-38-28(19-44(29)40-25)39-33(46)23-8-11-36-16-24(23)26-17-37-12-15-47-26/h2-8,11,16,19,21,26,37H,9-10,12-15,17-18H2,1H3,(H2,35,45)(H,39,46).
What are the key properties of N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide?
N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide has a molecular weight of 638.71 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-3-morpholin-2-ylpyridine-4-carboxamide is sourced from PubChem (CID 126598011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).