tert-butyl (2S)-4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate

C27H33F2N7O3 — CID 58334465

IUPACtert-butyl (2S)-4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H33F2N7O3/c1-17-16-33(12-13-34(17)26(38)39-27(2,3)4)25(37)31-24-15-30-22-9-10-23(32-36(22)24)35-11-5-6-21(35)19-14-18(28)7-8-20(19)29/h7-10,14-15,17,21H,5-6,11-13,16H2,1-4H3,(H,31,37)/t17-,21+/m0/s1
InChIKeyDRBCXNCIJRRAQF-LAUBAEHRSA-N
MW541.60 g/mol
LogP4.82
Rot. Bonds3

About tert-butyl (2S)-4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate (PubChem CID 58334465) has the molecular formula C27H33F2N7O3 and a molecular weight of 541.60 g/mol. Its IUPAC name is tert-butyl (2S)-4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate
PubChem CID58334465
Molecular FormulaC27H33F2N7O3
Molecular Weight541.60 g/mol
Exact Mass541.26
IUPAC Nametert-butyl (2S)-4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H33F2N7O3/c1-17-16-33(12-13-34(17)26(38)39-27(2,3)4)25(37)31-24-15-30-22-9-10-23(32-36(22)24)35-11-5-6-21(35)19-14-18(28)7-8-20(19)29/h7-10,14-15,17,21H,5-6,11-13,16H2,1-4H3,(H,31,37)/t17-,21+/m0/s1
InChIKeyDRBCXNCIJRRAQF-LAUBAEHRSA-N
XLogP4.82
TPSA95.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate (CID 58334465) is tert-butyl (2S)-4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is DRBCXNCIJRRAQF-LAUBAEHRSA-N. The full InChI is InChI=1S/C27H33F2N7O3/c1-17-16-33(12-13-34(17)26(38)39-27(2,3)4)25(37)31-24-15-30-22-9-10-23(32-36(22)24)35-11-5-6-21(35)19-14-18(28)7-8-20(19)29/h7-10,14-15,17,21H,5-6,11-13,16H2,1-4H3,(H,31,37)/t17-,21+/m0/s1.
What are the key properties of tert-butyl (2S)-4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 541.60 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 58334465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).