N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-[(2-methylpyrazol-3-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide

C34H32F2N10O — CID 118538683

IUPACN-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-[(2-methylpyrazol-3-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
SMILESCn1nccc1CN1CCC(n2c(C3CC3)nc(-c3ccc(F)cc3)c2-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)CC1
InChIInChI=1S/C34H32F2N10O/c1-43-26(11-15-38-43)19-44-16-12-25(13-17-44)46-32(31(41-33(46)22-2-3-22)21-4-6-24(35)7-5-21)27-8-9-30-39-29(20-45(30)42-27)40-34(47)23-10-14-37-28(36)18-23/h4-11,14-15,18,20,22,25H,2-3,12-13,16-17,19H2,1H3,(H,40,47)
InChIKeyQMBRHMZLHALCSH-UHFFFAOYSA-N
MW634.70 g/mol
LogP5.63
Rot. Bonds8

About N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-[(2-methylpyrazol-3-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide

N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-[(2-methylpyrazol-3-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide (PubChem CID 118538683) has the molecular formula C34H32F2N10O and a molecular weight of 634.70 g/mol. Its IUPAC name is N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-[(2-methylpyrazol-3-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-[(2-methylpyrazol-3-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
PubChem CID118538683
Molecular FormulaC34H32F2N10O
Molecular Weight634.70 g/mol
Exact Mass634.27
IUPAC NameN-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-[(2-methylpyrazol-3-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
SMILESCn1nccc1CN1CCC(n2c(C3CC3)nc(-c3ccc(F)cc3)c2-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)CC1
InChIInChI=1S/C34H32F2N10O/c1-43-26(11-15-38-43)19-44-16-12-25(13-17-44)46-32(31(41-33(46)22-2-3-22)21-4-6-24(35)7-5-21)27-8-9-30-39-29(20-45(30)42-27)40-34(47)23-10-14-37-28(36)18-23/h4-11,14-15,18,20,22,25H,2-3,12-13,16-17,19H2,1H3,(H,40,47)
InChIKeyQMBRHMZLHALCSH-UHFFFAOYSA-N
XLogP5.63
TPSA111.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.70
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-[(2-methylpyrazol-3-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?
The IUPAC name of N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-[(2-methylpyrazol-3-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide (CID 118538683) is N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-[(2-methylpyrazol-3-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide.
What is the SMILES notation for N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-[(2-methylpyrazol-3-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?
The canonical SMILES for N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-[(2-methylpyrazol-3-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide is Cn1nccc1CN1CCC(n2c(C3CC3)nc(-c3ccc(F)cc3)c2-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)CC1.
What is the InChIKey of N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-[(2-methylpyrazol-3-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?
The InChIKey is QMBRHMZLHALCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2N10O/c1-43-26(11-15-38-43)19-44-16-12-25(13-17-44)46-32(31(41-33(46)22-2-3-22)21-4-6-24(35)7-5-21)27-8-9-30-39-29(20-45(30)42-27)40-34(47)23-10-14-37-28(36)18-23/h4-11,14-15,18,20,22,25H,2-3,12-13,16-17,19H2,1H3,(H,40,47).
What are the key properties of N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-[(2-methylpyrazol-3-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?
N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-[(2-methylpyrazol-3-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide has a molecular weight of 634.70 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-[(2-methylpyrazol-3-yl)methyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide is sourced from PubChem (CID 118538683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).