N-[6-[5-(4-fluorophenyl)-3-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide

C33H29F4N9O2S — CID 90246019

IUPACN-[6-[5-(4-fluorophenyl)-3-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]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)ncn3C3CCN(C[C@H](O)C(F)(F)F)CC3)ccc2n1
InChIInChI=1S/C33H29F4N9O2S/c1-19-30(49-32(40-19)21-3-2-12-38-15-21)31(48)42-26-17-46-27(41-26)9-8-24(43-46)29-28(20-4-6-22(34)7-5-20)39-18-45(29)23-10-13-44(14-11-23)16-25(47)33(35,36)37/h2-9,12,15,17-18,23,25,47H,10-11,13-14,16H2,1H3,(H,42,48)/t25-/m0/s1
InChIKeyZEUIARNQUDDFPC-VWLOTQADSA-N
MW691.72 g/mol
LogP6.04
Rot. Bonds8

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

N-[6-[5-(4-fluorophenyl)-3-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide (PubChem CID 90246019) has the molecular formula C33H29F4N9O2S and a molecular weight of 691.72 g/mol. Its IUPAC name is N-[6-[5-(4-fluorophenyl)-3-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]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-[5-(4-fluorophenyl)-3-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
PubChem CID90246019
Molecular FormulaC33H29F4N9O2S
Molecular Weight691.72 g/mol
Exact Mass691.21
IUPAC NameN-[6-[5-(4-fluorophenyl)-3-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]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)ncn3C3CCN(C[C@H](O)C(F)(F)F)CC3)ccc2n1
InChIInChI=1S/C33H29F4N9O2S/c1-19-30(49-32(40-19)21-3-2-12-38-15-21)31(48)42-26-17-46-27(41-26)9-8-24(43-46)29-28(20-4-6-22(34)7-5-20)39-18-45(29)23-10-13-44(14-11-23)16-25(47)33(35,36)37/h2-9,12,15,17-18,23,25,47H,10-11,13-14,16H2,1H3,(H,42,48)/t25-/m0/s1
InChIKeyZEUIARNQUDDFPC-VWLOTQADSA-N
XLogP6.04
TPSA126.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500691.72
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[6-[5-(4-fluorophenyl)-3-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[5-(4-fluorophenyl)-3-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]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-[5-(4-fluorophenyl)-3-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide (CID 90246019) is N-[6-[5-(4-fluorophenyl)-3-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]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-[5-(4-fluorophenyl)-3-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]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-[5-(4-fluorophenyl)-3-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]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)ncn3C3CCN(C[C@H](O)C(F)(F)F)CC3)ccc2n1.
What is the InChIKey of N-[6-[5-(4-fluorophenyl)-3-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide?
The InChIKey is ZEUIARNQUDDFPC-VWLOTQADSA-N. The full InChI is InChI=1S/C33H29F4N9O2S/c1-19-30(49-32(40-19)21-3-2-12-38-15-21)31(48)42-26-17-46-27(41-26)9-8-24(43-46)29-28(20-4-6-22(34)7-5-20)39-18-45(29)23-10-13-44(14-11-23)16-25(47)33(35,36)37/h2-9,12,15,17-18,23,25,47H,10-11,13-14,16H2,1H3,(H,42,48)/t25-/m0/s1.
What are the key properties of N-[6-[5-(4-fluorophenyl)-3-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide?
N-[6-[5-(4-fluorophenyl)-3-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]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 691.72 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[5-(4-fluorophenyl)-3-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]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 90246019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).