N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(1-cyanocyclopropyl)-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide

C29H28ClF2N9O3 — CID 137356895

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(1-cyanocyclopropyl)-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(1-cyanocyclopropyl)-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 137356895) has the molecular formula C29H28ClF2N9O3 and a molecular weight of 624.05 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(1-cyanocyclopropyl)-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(1-cyanocyclopropyl)-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 137356895
• Molecular Formula: C29H28ClF2N9O3
• Molecular Weight: 624.05 g/mol
• Exact Mass: 623.20
• IUPAC Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(1-cyanocyclopropyl)-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CN(C1CCN(C(=O)Cn2cc(NC(=O)c3cnc4cccnn34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1)C1(C#N)CC1
• InChI: InChI=1S/C29H28ClF2N9O3/c1-38(29(17-33)8-9-29)19-6-11-39(12-7-19)25(42)16-40-15-21(36-27(43)22-14-34-24-3-2-10-35-41(22)24)26(37-40)20-13-18(30)4-5-23(20)44-28(31)32/h2-5,10,13-15,19,28H,6-9,11-12,16H2,1H3,(H,36,43)
• InChIKey: IBEQOVYBYYGOAM-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 133.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.05
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(1-cyanocyclopropyl)-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(1-cyanocyclopropyl)-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 137356895) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(1-cyanocyclopropyl)-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(1-cyanocyclopropyl)-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(1-cyanocyclopropyl)-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide is CN(C1CCN(C(=O)Cn2cc(NC(=O)c3cnc4cccnn34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1)C1(C#N)CC1.

What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(1-cyanocyclopropyl)-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is IBEQOVYBYYGOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2N9O3/c1-38(29(17-33)8-9-29)19-6-11-39(12-7-19)25(42)16-40-15-21(36-27(43)22-14-34-24-3-2-10-35-41(22)24)26(37-40)20-13-18(30)4-5-23(20)44-28(31)32/h2-5,10,13-15,19,28H,6-9,11-12,16H2,1H3,(H,36,43).

What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(1-cyanocyclopropyl)-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide?

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(1-cyanocyclopropyl)-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 624.05 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[(1-cyanocyclopropyl)-methylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 137356895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).