6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazine

C31H28F4N8 — CID 58335618

IUPAC6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazine
SMILESFc1cccc([C@H]2CCCN2c2ccc3ncc(-c4cccc(N5CCN(c6ccc(C(F)(F)F)cn6)CC5)n4)n3n2)c1
InChIInChI=1S/C31H28F4N8/c32-23-5-1-4-21(18-23)25-7-3-13-42(25)30-12-11-28-37-20-26(43(28)39-30)24-6-2-8-29(38-24)41-16-14-40(15-17-41)27-10-9-22(19-36-27)31(33,34)35/h1-2,4-6,8-12,18-20,25H,3,7,13-17H2/t25-/m1/s1
InChIKeyKJWRYVLVBWHYDZ-RUZDIDTESA-N
MW588.61 g/mol
LogP6.01
Rot. Bonds5

About 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazine

6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazine (PubChem CID 58335618) has the molecular formula C31H28F4N8 and a molecular weight of 588.61 g/mol. Its IUPAC name is 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazine
PubChem CID58335618
Molecular FormulaC31H28F4N8
Molecular Weight588.61 g/mol
Exact Mass588.24
IUPAC Name6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazine
SMILESFc1cccc([C@H]2CCCN2c2ccc3ncc(-c4cccc(N5CCN(c6ccc(C(F)(F)F)cn6)CC5)n4)n3n2)c1
InChIInChI=1S/C31H28F4N8/c32-23-5-1-4-21(18-23)25-7-3-13-42(25)30-12-11-28-37-20-26(43(28)39-30)24-6-2-8-29(38-24)41-16-14-40(15-17-41)27-10-9-22(19-36-27)31(33,34)35/h1-2,4-6,8-12,18-20,25H,3,7,13-17H2/t25-/m1/s1
InChIKeyKJWRYVLVBWHYDZ-RUZDIDTESA-N
XLogP6.01
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.61
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazine?
The IUPAC name of 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazine (CID 58335618) is 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazine.
What is the SMILES notation for 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazine?
The canonical SMILES for 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazine is Fc1cccc([C@H]2CCCN2c2ccc3ncc(-c4cccc(N5CCN(c6ccc(C(F)(F)F)cn6)CC5)n4)n3n2)c1.
What is the InChIKey of 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazine?
The InChIKey is KJWRYVLVBWHYDZ-RUZDIDTESA-N. The full InChI is InChI=1S/C31H28F4N8/c32-23-5-1-4-21(18-23)25-7-3-13-42(25)30-12-11-28-37-20-26(43(28)39-30)24-6-2-8-29(38-24)41-16-14-40(15-17-41)27-10-9-22(19-36-27)31(33,34)35/h1-2,4-6,8-12,18-20,25H,3,7,13-17H2/t25-/m1/s1.
What are the key properties of 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazine?
6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazine has a molecular weight of 588.61 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-pyridinyl]imidazo[1,2-b]pyridazine is sourced from PubChem (CID 58335618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).