N-[6-[3-[1-(2-aminoacetyl)azetidin-3-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide

C30H25FN10O2S — CID 90246042

IUPACN-[6-[3-[1-(2-aminoacetyl)azetidin-3-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cccnc2)sc1C(=O)Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CN(C(=O)CN)C3)ccc2n1
InChIInChI=1S/C30H25FN10O2S/c1-17-28(44-30(35-17)19-3-2-10-33-12-19)29(43)37-23-15-41-24(36-23)9-8-22(38-41)27-26(18-4-6-20(31)7-5-18)34-16-40(27)21-13-39(14-21)25(42)11-32/h2-10,12,15-16,21H,11,13-14,32H2,1H3,(H,37,43)
InChIKeyIZILVYRLCQDCII-UHFFFAOYSA-N
MW608.66 g/mol
LogP3.82
Rot. Bonds7

About N-[6-[3-[1-(2-aminoacetyl)azetidin-3-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide

N-[6-[3-[1-(2-aminoacetyl)azetidin-3-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide (PubChem CID 90246042) has the molecular formula C30H25FN10O2S and a molecular weight of 608.66 g/mol. Its IUPAC name is N-[6-[3-[1-(2-aminoacetyl)azetidin-3-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-[3-[1-(2-aminoacetyl)azetidin-3-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
PubChem CID90246042
Molecular FormulaC30H25FN10O2S
Molecular Weight608.66 g/mol
Exact Mass608.19
IUPAC NameN-[6-[3-[1-(2-aminoacetyl)azetidin-3-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cccnc2)sc1C(=O)Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CN(C(=O)CN)C3)ccc2n1
InChIInChI=1S/C30H25FN10O2S/c1-17-28(44-30(35-17)19-3-2-10-33-12-19)29(43)37-23-15-41-24(36-23)9-8-22(38-41)27-26(18-4-6-20(31)7-5-18)34-16-40(27)21-13-39(14-21)25(42)11-32/h2-10,12,15-16,21H,11,13-14,32H2,1H3,(H,37,43)
InChIKeyIZILVYRLCQDCII-UHFFFAOYSA-N
XLogP3.82
TPSA149.22 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.66
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[1-(2-aminoacetyl)azetidin-3-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[6-[3-[1-(2-aminoacetyl)azetidin-3-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide (CID 90246042) is N-[6-[3-[1-(2-aminoacetyl)azetidin-3-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[6-[3-[1-(2-aminoacetyl)azetidin-3-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[6-[3-[1-(2-aminoacetyl)azetidin-3-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide is Cc1nc(-c2cccnc2)sc1C(=O)Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CN(C(=O)CN)C3)ccc2n1.
What is the InChIKey of N-[6-[3-[1-(2-aminoacetyl)azetidin-3-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide?
The InChIKey is IZILVYRLCQDCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN10O2S/c1-17-28(44-30(35-17)19-3-2-10-33-12-19)29(43)37-23-15-41-24(36-23)9-8-22(38-41)27-26(18-4-6-20(31)7-5-18)34-16-40(27)21-13-39(14-21)25(42)11-32/h2-10,12,15-16,21H,11,13-14,32H2,1H3,(H,37,43).
What are the key properties of N-[6-[3-[1-(2-aminoacetyl)azetidin-3-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide?
N-[6-[3-[1-(2-aminoacetyl)azetidin-3-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide has a molecular weight of 608.66 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-[1-(2-aminoacetyl)azetidin-3-yl]-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 90246042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).