N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-6-[[(3S)-piperidin-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide

C17H20F2N8O — CID 162674223

IUPACN-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-6-[[(3S)-piperidin-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCn1cc(NC(=O)c2cnc3ccc(N[C@H]4CCCNC4)nn23)c(C(F)F)n1
InChIInChI=1S/C17H20F2N8O/c1-26-9-11(15(25-26)16(18)19)23-17(28)12-8-21-14-5-4-13(24-27(12)14)22-10-3-2-6-20-7-10/h4-5,8-10,16,20H,2-3,6-7H2,1H3,(H,22,24)(H,23,28)/t10-/m0/s1
InChIKeyUEBUQGYHDQFQRH-JTQLQIEISA-N
MW390.40 g/mol
LogP1.82
Rot. Bonds5

About N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-6-[[(3S)-piperidin-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide

N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-6-[[(3S)-piperidin-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 162674223) has the molecular formula C17H20F2N8O and a molecular weight of 390.40 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-6-[[(3S)-piperidin-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-6-[[(3S)-piperidin-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID162674223
Molecular FormulaC17H20F2N8O
Molecular Weight390.40 g/mol
Exact Mass390.17
IUPAC NameN-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-6-[[(3S)-piperidin-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCn1cc(NC(=O)c2cnc3ccc(N[C@H]4CCCNC4)nn23)c(C(F)F)n1
InChIInChI=1S/C17H20F2N8O/c1-26-9-11(15(25-26)16(18)19)23-17(28)12-8-21-14-5-4-13(24-27(12)14)22-10-3-2-6-20-7-10/h4-5,8-10,16,20H,2-3,6-7H2,1H3,(H,22,24)(H,23,28)/t10-/m0/s1
InChIKeyUEBUQGYHDQFQRH-JTQLQIEISA-N
XLogP1.82
TPSA101.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-6-[[(3S)-piperidin-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-6-[[(3S)-piperidin-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (CID 162674223) is N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-6-[[(3S)-piperidin-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-6-[[(3S)-piperidin-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-6-[[(3S)-piperidin-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is Cn1cc(NC(=O)c2cnc3ccc(N[C@H]4CCCNC4)nn23)c(C(F)F)n1.
What is the InChIKey of N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-6-[[(3S)-piperidin-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is UEBUQGYHDQFQRH-JTQLQIEISA-N. The full InChI is InChI=1S/C17H20F2N8O/c1-26-9-11(15(25-26)16(18)19)23-17(28)12-8-21-14-5-4-13(24-27(12)14)22-10-3-2-6-20-7-10/h4-5,8-10,16,20H,2-3,6-7H2,1H3,(H,22,24)(H,23,28)/t10-/m0/s1.
What are the key properties of N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-6-[[(3S)-piperidin-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-6-[[(3S)-piperidin-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 390.40 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-6-[[(3S)-piperidin-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 162674223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).