3-[6-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;tert-butyl 3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]azetidine-1-carboxylate

C61H70F2N16O2 — CID 157468161

IUPAC3-[6-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;tert-butyl 3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CCN(c3cccc(-c4cnc5ccc(N6CCC[C@@H]6c6cccc(F)c6)nn45)n3)CC2)C1.Fc1cccc([C@H]2CCCN2c2ccc3ncc(-c4cccc(N5CCN(C6CNC6)CC5)n4)n3n2)c1
InChIInChI=1S/C33H39FN8O2.C28H31FN8/c1-33(2,3)44-32(43)40-21-25(22-40)38-15-17-39(18-16-38)30-11-5-9-26(36-30)28-20-35-29-12-13-31(37-42(28)29)41-14-6-10-27(41)23-7-4-8-24(34)19-23;29-21-5-1-4-20(16-21)24-7-3-11-36(24)28-10-9-26-31-19-25(37(26)33-28)23-6-2-8-27(32-23)35-14-12-34(13-15-35)22-17-30-18-22/h4-5,7-9,11-13,19-20,25,27H,6,10,14-18,21-22H2,1-3H3;1-2,4-6,8-10,16,19,22,24,30H,3,7,11-15,17-18H2/t27-;24-/m11/s1
InChIKeyBUSHWHCGJDTPQC-SKRAFRJASA-N
MW1097.34 g/mol
LogP8.38
Rot. Bonds10

About 3-[6-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;tert-butyl 3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]azetidine-1-carboxylate

3-[6-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;tert-butyl 3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]azetidine-1-carboxylate (PubChem CID 157468161) has the molecular formula C61H70F2N16O2 and a molecular weight of 1097.34 g/mol. Its IUPAC name is 3-[6-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;tert-butyl 3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Name3-[6-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;tert-butyl 3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]azetidine-1-carboxylate
PubChem CID157468161
Molecular FormulaC61H70F2N16O2
Molecular Weight1097.34 g/mol
Exact Mass1096.58
IUPAC Name3-[6-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;tert-butyl 3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CCN(c3cccc(-c4cnc5ccc(N6CCC[C@@H]6c6cccc(F)c6)nn45)n3)CC2)C1.Fc1cccc([C@H]2CCCN2c2ccc3ncc(-c4cccc(N5CCN(C6CNC6)CC5)n4)n3n2)c1
InChIInChI=1S/C33H39FN8O2.C28H31FN8/c1-33(2,3)44-32(43)40-21-25(22-40)38-15-17-39(18-16-38)30-11-5-9-26(36-30)28-20-35-29-12-13-31(37-42(28)29)41-14-6-10-27(41)23-7-4-8-24(34)19-23;29-21-5-1-4-20(16-21)24-7-3-11-36(24)28-10-9-26-31-19-25(37(26)33-28)23-6-2-8-27(32-23)35-14-12-34(13-15-35)22-17-30-18-22/h4-5,7-9,11-13,19-20,25,27H,6,10,14-18,21-22H2,1-3H3;1-2,4-6,8-10,16,19,22,24,30H,3,7,11-15,17-18H2/t27-;24-/m11/s1
InChIKeyBUSHWHCGJDTPQC-SKRAFRJASA-N
XLogP8.38
TPSA147.17 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.34
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze 3-[6-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;tert-butyl 3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-Butyl 3-(6-((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 58334490
tert-butyl N-[1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidin-4-yl]carbamate
CID 58334525
methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 168319980
Tert-butyl 5-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 10323750
5-{7-(2-(1(S)-phenylethyl)amino-4-pyridyl)-8-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo[4,3-c]pyrimidin-5-yl}-2-(tert-butoxycarbonyl)-(1R)-2,5-diaza-bicyclo[2.2.1]heptane
CID 20816914
Tert-butyl 4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 44519017
[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl] N-tert-butylcarbamate
CID 44519873
tert-butyl 9-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-6-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate
CID 58046358
Tert-butyl 4-[5-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]pyrimidin-2-yl]oxypiperidine-1-carboxylate
CID 58335485
[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl] N-methylcarbamate
CID 58335529
N-[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]azetidin-3-yl]acetamide
CID 58335556
N-[1-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]acetamide
CID 58335852

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;tert-butyl 3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]azetidine-1-carboxylate?
The IUPAC name of 3-[6-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;tert-butyl 3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]azetidine-1-carboxylate (CID 157468161) is 3-[6-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;tert-butyl 3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for 3-[6-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;tert-butyl 3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for 3-[6-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;tert-butyl 3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N2CCN(c3cccc(-c4cnc5ccc(N6CCC[C@@H]6c6cccc(F)c6)nn45)n3)CC2)C1.Fc1cccc([C@H]2CCCN2c2ccc3ncc(-c4cccc(N5CCN(C6CNC6)CC5)n4)n3n2)c1.
What is the InChIKey of 3-[6-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;tert-butyl 3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]azetidine-1-carboxylate?
The InChIKey is BUSHWHCGJDTPQC-SKRAFRJASA-N. The full InChI is InChI=1S/C33H39FN8O2.C28H31FN8/c1-33(2,3)44-32(43)40-21-25(22-40)38-15-17-39(18-16-38)30-11-5-9-26(36-30)28-20-35-29-12-13-31(37-42(28)29)41-14-6-10-27(41)23-7-4-8-24(34)19-23;29-21-5-1-4-20(16-21)24-7-3-11-36(24)28-10-9-26-31-19-25(37(26)33-28)23-6-2-8-27(32-23)35-14-12-34(13-15-35)22-17-30-18-22/h4-5,7-9,11-13,19-20,25,27H,6,10,14-18,21-22H2,1-3H3;1-2,4-6,8-10,16,19,22,24,30H,3,7,11-15,17-18H2/t27-;24-/m11/s1.
What are the key properties of 3-[6-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;tert-butyl 3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]azetidine-1-carboxylate?
3-[6-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;tert-butyl 3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]azetidine-1-carboxylate has a molecular weight of 1097.34 g/mol, XLogP of 8.38, 10 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(azetidin-3-yl)piperazin-1-yl]-2-pyridinyl]-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine;tert-butyl 3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 157468161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).